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

C21H23N3OS — CID 10155745

IUPAC6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)C(CCc2ccccc2)NC(=S)N1
InChIInChI=1S/C21H23N3OS/c1-14-8-11-17(12-9-14)23-20(25)19-15(2)22-21(26)24-18(19)13-10-16-6-4-3-5-7-16/h3-9,11-12,18H,10,13H2,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyMLPGDOIADIIFJU-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.69
Rot. Bonds5

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

6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 10155745) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID10155745
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)C(CCc2ccccc2)NC(=S)N1
InChIInChI=1S/C21H23N3OS/c1-14-8-11-17(12-9-14)23-20(25)19-15(2)22-21(26)24-18(19)13-10-16-6-4-3-5-7-16/h3-9,11-12,18H,10,13H2,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyMLPGDOIADIIFJU-UHFFFAOYSA-N
XLogP3.69
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.69
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

ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10968729
4-(4-ethylphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46802525
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617
N-(1H-indazol-5-yl)-6-methyl-2-oxo-4-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 11749186
(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1103283
methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 24502522
(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7290295
4-(2-methoxynaphthalen-1-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3108016
(4R)-4-(3-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26011412
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
4-(4-ethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920262
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1049705

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 10155745) is 6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2)C(CCc2ccccc2)NC(=S)N1.
What is the InChIKey of 6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is MLPGDOIADIIFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-14-8-11-17(12-9-14)23-20(25)19-15(2)22-21(26)24-18(19)13-10-16-6-4-3-5-7-16/h3-9,11-12,18H,10,13H2,1-2H3,(H,23,25)(H2,22,24,26).
What are the key properties of 6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 10155745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).