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

C17H17N3OS2 — CID 2853792

IUPAC6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C17H17N3OS2/c1-10-6-3-4-7-12(10)19-16(21)14-11(2)18-17(22)20-15(14)13-8-5-9-23-13/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyOEIRKOSIWVIELL-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.49
Rot. Bonds3

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

6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2853792) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2853792
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C17H17N3OS2/c1-10-6-3-4-7-12(10)19-16(21)14-11(2)18-17(22)20-15(14)13-8-5-9-23-13/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyOEIRKOSIWVIELL-UHFFFAOYSA-N
XLogP3.49
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.49
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

6-methyl-2-oxo-N-phenyl-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2837423
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CID 658113
N-[2-(phenylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 715970
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
N-(1-Ethyl-4-oxo-3-thiophen-2-yl-1,4-dihydro-quinolin-2-yl)-isobutyramide
CID 1860237
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 724147
N-[3-[[2-(diethylaminomethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 150210535
N-[3-[[2-[(dipropylamino)methyl]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 151081045
3-[(6-Methyl-2-oxo-1H-quinolin-3-YL)methyl]-1-(1-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 3173954
N-[1-methyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl]propanamide
CID 666544
1-(6,8-Dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-thiophen-2-ylmethyl-3-p-tolyl-thiourea
CID 1141493
1-(6,8-Dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-thiophen-2-ylmethyl-3-m-tolyl-thiourea
CID 1375180

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2853792) is 6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1.
What is the InChIKey of 6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is OEIRKOSIWVIELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-10-6-3-4-7-12(10)19-16(21)14-11(2)18-17(22)20-15(14)13-8-5-9-23-13/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 343.48 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(2-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2853792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).