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

C19H19N3O2S — CID 82018033

IUPAC4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide
SMILESCOc1ccc(C2NC(=O)NC(C)=C2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C19H19N3O2S/c1-12-16(18(25)21-14-6-4-3-5-7-14)17(22-19(23)20-12)13-8-10-15(24-2)11-9-13/h3-11,17H,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyWBJWPEBEJNZLQQ-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.76
Rot. Bonds4

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

4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide (PubChem CID 82018033) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide
PubChem CID82018033
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide
SMILESCOc1ccc(C2NC(=O)NC(C)=C2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C19H19N3O2S/c1-12-16(18(25)21-14-6-4-3-5-7-14)17(22-19(23)20-12)13-8-10-15(24-2)11-9-13/h3-11,17H,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyWBJWPEBEJNZLQQ-UHFFFAOYSA-N
XLogP3.76
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.76
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

N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide
CID 82018049
N-(4-methoxyphenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866647
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
4-(4-methoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2849941
4-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3157838
(4S)-4-(4-butoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7858309
methyl 4-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carbodithioate
CID 42612770
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111565
(4S)-4-(4-tert-butylphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7798160
N-(4-methoxyphenyl)-6-methyl-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4836649
(4R)-4-(3,4-dichlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7720759
propan-2-yl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 692892

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide?
The IUPAC name of 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide (CID 82018033) is 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide?
The canonical SMILES for 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide is COc1ccc(C2NC(=O)NC(C)=C2C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide?
The InChIKey is WBJWPEBEJNZLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-12-16(18(25)21-14-6-4-3-5-7-14)17(22-19(23)20-12)13-8-10-15(24-2)11-9-13/h3-11,17H,1-2H3,(H,21,25)(H2,20,22,23).
What are the key properties of 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide?
4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide has a molecular weight of 353.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide is sourced from PubChem (CID 82018033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).