N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide

C18H16ClN3OS — CID 82018049

IUPACN-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide
SMILESCC1=C(C(=S)Nc2cccc(Cl)c2)C(c2ccccc2)NC(=O)N1
InChIInChI=1S/C18H16ClN3OS/c1-11-15(17(24)21-14-9-5-8-13(19)10-14)16(22-18(23)20-11)12-6-3-2-4-7-12/h2-10,16H,1H3,(H,21,24)(H2,20,22,23)
InChIKeyQDPYDLJOMQWGGN-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.41
Rot. Bonds3

About N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide

N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide (PubChem CID 82018049) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide
PubChem CID82018049
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC NameN-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide
SMILESCC1=C(C(=S)Nc2cccc(Cl)c2)C(c2ccccc2)NC(=O)N1
InChIInChI=1S/C18H16ClN3OS/c1-11-15(17(24)21-14-9-5-8-13(19)10-14)16(22-18(23)20-11)12-6-3-2-4-7-12/h2-10,16H,1H3,(H,21,24)(H2,20,22,23)
InChIKeyQDPYDLJOMQWGGN-UHFFFAOYSA-N
XLogP4.41
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.41
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

N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874394
4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide
CID 82018033
(4S)-N-(3-chlorophenyl)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124297
N-(4-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2860777
N,4-bis(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3131735
(4R)-N-(3-chlorophenyl)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8812872
(4R)-4-(3-chlorophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1359654
(4S)-N-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124503
(4S)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7714723
(4S)-4-(3-chlorophenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989757
(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784
4-(3-chlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873772

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide (CID 82018049) is N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide is CC1=C(C(=S)Nc2cccc(Cl)c2)C(c2ccccc2)NC(=O)N1.
What is the InChIKey of N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide?
The InChIKey is QDPYDLJOMQWGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-11-15(17(24)21-14-9-5-8-13(19)10-14)16(22-18(23)20-11)12-6-3-2-4-7-12/h2-10,16H,1H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide?
N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide has a molecular weight of 357.87 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide is sourced from PubChem (CID 82018049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).