(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

C17H16ClN3OS2 — CID 1370598

IUPAC(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2cccs2)NC(=S)N1
InChIInChI=1S/C17H16ClN3OS2/c1-9-5-6-11(18)8-12(9)20-16(22)14-10(2)19-17(23)21-15(14)13-4-3-7-24-13/h3-8,15H,1-2H3,(H,20,22)(H2,19,21,23)/t15-/m0/s1
InChIKeyYMCVKTGMJREALX-HNNXBMFYSA-N
MW377.92 g/mol
LogP4.14
Rot. Bonds3

About (4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1370598) has the molecular formula C17H16ClN3OS2 and a molecular weight of 377.92 g/mol. Its IUPAC name is (4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1370598
Molecular FormulaC17H16ClN3OS2
Molecular Weight377.92 g/mol
Exact Mass377.04
IUPAC Name(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2cccs2)NC(=S)N1
InChIInChI=1S/C17H16ClN3OS2/c1-9-5-6-11(18)8-12(9)20-16(22)14-10(2)19-17(23)21-15(14)13-4-3-7-24-13/h3-8,15H,1-2H3,(H,20,22)(H2,19,21,23)/t15-/m0/s1
InChIKeyYMCVKTGMJREALX-HNNXBMFYSA-N
XLogP4.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371378
N-(2-chlorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874046
(4S)-N-(5-chloro-2-methylphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371471
N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2945219
(4R)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989767
N-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134365
(4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371016
(4S)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7392788
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40919968
N-(5-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134391
(4R)-6-methyl-N-(2-methylphenyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 749494
1-(6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
CID 6612402

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1370598) is (4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2cccs2)NC(=S)N1.
What is the InChIKey of (4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is YMCVKTGMJREALX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16ClN3OS2/c1-9-5-6-11(18)8-12(9)20-16(22)14-10(2)19-17(23)21-15(14)13-4-3-7-24-13/h3-8,15H,1-2H3,(H,20,22)(H2,19,21,23)/t15-/m0/s1.
What are the key properties of (4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 377.92 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1370598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).