5-({4-[bis(2-methylpropyl)amino]-3-nitrophenyl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-({4-[bis(2-methylpropyl)amino]-3-nitrophenyl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

CAS: 312271-03-7

Formula: C19H24N4O4S

SMILES: CC(C)CN(CC(C)C)C1=CC=C(C=C2C(=O)NC(=S)NC2=O)C=C1[N+]([O-])=O

IUPAC: 5-({4-[bis(2-methylpropyl)amino]-3-nitrophenyl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

InChI: InChI=1S/C19H24N4O4S/c1-11(2)9-22(10-12(3)4)15-6-5-13(8-16(15)23(26)27)7-14-17(24)20-19(28)21-18(14)25/h5-8,11-12H,9-10H2,1-4H3,(H2,20,21,24,25,28)

Composition: C (56.42%), H (5.98%), N (13.85%), O (15.82%), S (7.93%)

Molar Mass: 404.49

Atom Count: 52

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	404.151826443
Formal Charge	0
FSP3	0.42
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	BWEKPQUKWLNUKX-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	112.35
Topological Polar Surface Area	104.58
Polarizability	42.17
Ring Count	2
Rotatable Bond Count	7

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