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

C17H17N3OS2 — CID 2850823

IUPAC6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C17H17N3OS2/c1-10-5-7-12(8-6-10)19-16(21)14-11(2)18-17(22)20-15(14)13-4-3-9-23-13/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyVPZSLFFCHYIEJM-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.49
Rot. Bonds3

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

6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2850823) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2850823
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C17H17N3OS2/c1-10-5-7-12(8-6-10)19-16(21)14-11(2)18-17(22)20-15(14)13-4-3-9-23-13/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyVPZSLFFCHYIEJM-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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2850823) is 6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccs2)NC(=S)N1.
What is the InChIKey of 6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is VPZSLFFCHYIEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-10-5-7-12(8-6-10)19-16(21)14-11(2)18-17(22)20-15(14)13-4-3-9-23-13/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
6-methyl-N-(4-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-(4-methylphenyl)-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2850823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).