(4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C25H22N4O3S — CID 2193421

IUPAC(4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H22N4O3S/c1-15-8-12-19(13-9-15)26-24(30)21-22(17-6-4-3-5-7-17)27-25(33)28-23(21)18-11-10-16(2)20(14-18)29(31)32/h3-14,23H,1-2H3,(H,26,30)(H2,27,28,33)/t23-/m0/s1
InChIKeyDNACVOWIIYDTMY-QHCPKHFHSA-N
MW458.54 g/mol
LogP4.78
Rot. Bonds5

About (4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2193421) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is (4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2193421
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name(4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H22N4O3S/c1-15-8-12-19(13-9-15)26-24(30)21-22(17-6-4-3-5-7-17)27-25(33)28-23(21)18-11-10-16(2)20(14-18)29(31)32/h3-14,23H,1-2H3,(H,26,30)(H2,27,28,33)/t23-/m0/s1
InChIKeyDNACVOWIIYDTMY-QHCPKHFHSA-N
XLogP4.78
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1315593
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009316
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009315
methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842869
ethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1297413
4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 142163498
1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8652566
1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9070174
(4R)-4-(3-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26011412
(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1103283

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2193421) is (4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is DNACVOWIIYDTMY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-15-8-12-19(13-9-15)26-24(30)21-22(17-6-4-3-5-7-17)27-25(33)28-23(21)18-11-10-16(2)20(14-18)29(31)32/h3-14,23H,1-2H3,(H,26,30)(H2,27,28,33)/t23-/m0/s1.
What are the key properties of (4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2193421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).