6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C24H21N3O2S — CID 2962566

IUPAC6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESNC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H21N3O2S/c25-23(28)20-21(17-11-5-2-6-12-17)26-24(30)27-22(20)18-13-7-8-14-19(18)29-15-16-9-3-1-4-10-16/h1-14,22H,15H2,(H2,25,28)(H2,26,27,30)
InChIKeyDQTVTAWLVMWQPC-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.68
Rot. Bonds6

About 6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2962566) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2962566
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESNC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H21N3O2S/c25-23(28)20-21(17-11-5-2-6-12-17)26-24(30)27-22(20)18-13-7-8-14-19(18)29-15-16-9-3-1-4-10-16/h1-14,22H,15H2,(H2,25,28)(H2,26,27,30)
InChIKeyDQTVTAWLVMWQPC-UHFFFAOYSA-N
XLogP3.68
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.68
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

benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571
1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302717
2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 19579105
1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529371
benzyl 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103288
benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089313
1-[(4R)-4-[2-(difluoromethoxy)phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651931
methyl 4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846053
ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9072113
methyl (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500288
2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate
CID 7462429
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541484

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2962566) is 6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is NC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccccc1OCc1ccccc1.
What is the InChIKey of 6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is DQTVTAWLVMWQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c25-23(28)20-21(17-11-5-2-6-12-17)26-24(30)27-22(20)18-13-7-8-14-19(18)29-15-16-9-3-1-4-10-16/h1-14,22H,15H2,(H2,25,28)(H2,26,27,30).
What are the key properties of 6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2962566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).