(4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C23H27N3OS — CID 7689687

IUPAC(4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2ccc(C(C)C)cc2)NC(=S)N1
InChIInChI=1S/C23H27N3OS/c1-13(2)17-7-9-18(10-8-17)21-20(16(5)24-23(28)26-21)22(27)25-19-11-6-14(3)15(4)12-19/h6-13,21H,1-5H3,(H,25,27)(H2,24,26,28)/t21-/m0/s1
InChIKeyWNULKQMLYGFOSK-NRFANRHFSA-N
MW393.56 g/mol
LogP4.86
Rot. Bonds4

About (4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 7689687) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is (4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID7689687
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name(4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2ccc(C(C)C)cc2)NC(=S)N1
InChIInChI=1S/C23H27N3OS/c1-13(2)17-7-9-18(10-8-17)21-20(16(5)24-23(28)26-21)22(27)25-19-11-6-14(3)15(4)12-19/h6-13,21H,1-5H3,(H,25,27)(H2,24,26,28)/t21-/m0/s1
InChIKeyWNULKQMLYGFOSK-NRFANRHFSA-N
XLogP4.86
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1347113
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1351213
(4R)-N-(3,4-difluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337399
propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40640109
4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2951730
(4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1302560
N-(3,4-difluorophenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2907574
(4R)-N-(3,4-difluorophenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337402
(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1103283
4-(4-bromophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2952461
(4S)-4-(4-bromophenyl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1049712
(4S)-N-(3,4-difluorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7798466

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 7689687) is (4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2ccc(C(C)C)cc2)NC(=S)N1.
What is the InChIKey of (4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is WNULKQMLYGFOSK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-13(2)17-7-9-18(10-8-17)21-20(16(5)24-23(28)26-21)22(27)25-19-11-6-14(3)15(4)12-19/h6-13,21H,1-5H3,(H,25,27)(H2,24,26,28)/t21-/m0/s1.
What are the key properties of (4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 393.56 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7689687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).