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

C18H15ClN4O3S — CID 42991653

IUPAC4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2cccc(Cl)c2)NC(=S)N1
InChIInChI=1S/C18H15ClN4O3S/c1-10-15(17(24)21-13-6-3-7-14(9-13)23(25)26)16(22-18(27)20-10)11-4-2-5-12(19)8-11/h2-9,16H,1H3,(H,21,24)(H2,20,22,27)
InChIKeyGEQPZTGMGWWDBW-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.68
Rot. Bonds4

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

4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 42991653) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID42991653
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Name4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2cccc(Cl)c2)NC(=S)N1
InChIInChI=1S/C18H15ClN4O3S/c1-10-15(17(24)21-13-6-3-7-14(9-13)23(25)26)16(22-18(27)20-10)11-4-2-5-12(19)8-11/h2-9,16H,1H3,(H,21,24)(H2,20,22,27)
InChIKeyGEQPZTGMGWWDBW-UHFFFAOYSA-N
XLogP3.68
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.68
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

N,4-bis(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3131735
(4R)-4-(3-chlorophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1359654
(4R)-N-(3-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7801230
N-(3-chloro-2-methylphenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2887114
(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784
4-(3-chlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879759
(4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25400305
N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46134927
(4S)-N-(2-fluorophenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7446554
4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3355992
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874890
(4S)-4-(3-methoxyphenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721753

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 42991653) is 4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2cccc(Cl)c2)NC(=S)N1.
What is the InChIKey of 4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is GEQPZTGMGWWDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c1-10-15(17(24)21-13-6-3-7-14(9-13)23(25)26)16(22-18(27)20-10)11-4-2-5-12(19)8-11/h2-9,16H,1H3,(H,21,24)(H2,20,22,27).
What are the key properties of 4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 402.86 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 42991653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).