2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide

C14H13N5S2 — CID 106973686

IUPAC2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide
SMILESCSc1cc(-n2c(CC(N)=S)nc3ccccc32)ncn1
InChIInChI=1S/C14H13N5S2/c1-21-14-7-12(16-8-17-14)19-10-5-3-2-4-9(10)18-13(19)6-11(15)20/h2-5,7-8H,6H2,1H3,(H2,15,20)
InChIKeyLGEUXRBRXXKCMZ-UHFFFAOYSA-N
MW315.43 g/mol
LogP2.37
Rot. Bonds4

About 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide

2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide (PubChem CID 106973686) has the molecular formula C14H13N5S2 and a molecular weight of 315.43 g/mol. Its IUPAC name is 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide
PubChem CID106973686
Molecular FormulaC14H13N5S2
Molecular Weight315.43 g/mol
Exact Mass315.06
IUPAC Name2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide
SMILESCSc1cc(-n2c(CC(N)=S)nc3ccccc32)ncn1
InChIInChI=1S/C14H13N5S2/c1-21-14-7-12(16-8-17-14)19-10-5-3-2-4-9(10)18-13(19)6-11(15)20/h2-5,7-8H,6H2,1H3,(H2,15,20)
InChIKeyLGEUXRBRXXKCMZ-UHFFFAOYSA-N
XLogP2.37
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-pyridin-2-ylbenzimidazol-2-yl)ethanethioamide
CID 63637408
2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide
CID 63637570
2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide
CID 65280715
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
CID 115982441
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
2-[1-(6-propylpyrimidin-4-yl)benzimidazol-2-yl]acetonitrile
CID 63637394
methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate
CID 79621176
2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide
CID 63636877
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide (CID 106973686) is 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide is CSc1cc(-n2c(CC(N)=S)nc3ccccc32)ncn1.
What is the InChIKey of 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide?
The InChIKey is LGEUXRBRXXKCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S2/c1-21-14-7-12(16-8-17-14)19-10-5-3-2-4-9(10)18-13(19)6-11(15)20/h2-5,7-8H,6H2,1H3,(H2,15,20).
What are the key properties of 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide?
2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide has a molecular weight of 315.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 106973686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).