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

C17H17N3OS2 — CID 2947783

IUPACN-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C17H17N3OS2/c1-11-14(16(21)18-10-12-6-3-2-4-7-12)15(20-17(22)19-11)13-8-5-9-23-13/h2-9,15H,10H2,1H3,(H,18,21)(H2,19,20,22)
InChIKeyOTBKUZGIJRQXGG-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.86
Rot. Bonds4

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

N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2947783) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2947783
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC NameN-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C17H17N3OS2/c1-11-14(16(21)18-10-12-6-3-2-4-7-12)15(20-17(22)19-11)13-8-5-9-23-13/h2-9,15H,10H2,1H3,(H,18,21)(H2,19,20,22)
InChIKeyOTBKUZGIJRQXGG-UHFFFAOYSA-N
XLogP2.86
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.86
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 N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2947783) is N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NCc2ccccc2)C(c2cccs2)NC(=S)N1.
What is the InChIKey of N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is OTBKUZGIJRQXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-11-14(16(21)18-10-12-6-3-2-4-7-12)15(20-17(22)19-11)13-8-5-9-23-13/h2-9,15H,10H2,1H3,(H,18,21)(H2,19,20,22).
What are the key properties of N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 343.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2947783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).