2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione

C12H11ClN4O2S — CID 15669821

IUPAC2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione
SMILESCNc1c([N+](=O)[O-])c(=S)nc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C12H11ClN4O2S/c1-14-11-9(17(18)19)12(20)15-10(16(11)2)7-3-5-8(13)6-4-7/h3-6,14H,1-2H3
InChIKeyZVMDSXJTYZLBQW-UHFFFAOYSA-N
MW310.77 g/mol
LogP3.42
Rot. Bonds3

About 2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione

2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione (PubChem CID 15669821) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione
PubChem CID15669821
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione
SMILESCNc1c([N+](=O)[O-])c(=S)nc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C12H11ClN4O2S/c1-14-11-9(17(18)19)12(20)15-10(16(11)2)7-3-5-8(13)6-4-7/h3-6,14H,1-2H3
InChIKeyZVMDSXJTYZLBQW-UHFFFAOYSA-N
XLogP3.42
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
CID 102139568
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
6-(4-chlorophenyl)-1-methyl-4-(2-methylhydrazinyl)-1,3,5-triazin-2-one
CID 70535483
N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
CID 125493917
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
N-(4-chlorophenyl)-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 134090774
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 126827692
4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline
CID 115472501
8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
CID 87735546
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione?
The IUPAC name of 2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione (CID 15669821) is 2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione?
The canonical SMILES for 2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione is CNc1c([N+](=O)[O-])c(=S)nc(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione?
The InChIKey is ZVMDSXJTYZLBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-14-11-9(17(18)19)12(20)15-10(16(11)2)7-3-5-8(13)6-4-7/h3-6,14H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione?
2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione has a molecular weight of 310.77 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione is sourced from PubChem (CID 15669821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).