N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide

C12H11N3O2S — CID 136666365

IUPACN-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc(=O)[nH]cn1
InChIInChI=1S/C12H11N3O2S/c1-18-10-5-3-2-4-8(10)15-12(17)9-6-11(16)14-7-13-9/h2-7H,1H3,(H,15,17)(H,13,14,16)
InChIKeyIYWJQFLIACXETR-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.74
Rot. Bonds3

About N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide

N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136666365) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136666365
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC NameN-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc(=O)[nH]cn1
InChIInChI=1S/C12H11N3O2S/c1-18-10-5-3-2-4-8(10)15-12(17)9-6-11(16)14-7-13-9/h2-7H,1H3,(H,15,17)(H,13,14,16)
InChIKeyIYWJQFLIACXETR-UHFFFAOYSA-N
XLogP1.74
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-N-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide
CID 136666349
N-(3-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136655098
N-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 170238020
4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
CID 47116125
5-amino-N-(2-methylsulfanylphenyl)pyrazine-2-carboxamide
CID 113381839
5-amino-N-(2-methylsulfanylphenyl)pyridine-2-carboxamide
CID 81317409
4-chloro-N-(2-methylsulfanylphenyl)benzamide
CID 2091832
6-oxo-N-(2,4,6-trimethylphenyl)-1H-pyrimidine-4-carboxamide
CID 136666350
N-(4-methyl-2-pyridinyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136666385
5-(ethylamino)-N-(2-methylsulfanylphenyl)pyridine-2-carboxamide
CID 107643013
2-iodo-N-(2-methylsulfanylphenyl)benzamide
CID 1250224
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137147363

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136666365) is N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide is CSc1ccccc1NC(=O)c1cc(=O)[nH]cn1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is IYWJQFLIACXETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-18-10-5-3-2-4-8(10)15-12(17)9-6-11(16)14-7-13-9/h2-7H,1H3,(H,15,17)(H,13,14,16).
What are the key properties of N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 261.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136666365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).