N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide

C13H17N3OS — CID 113410810

IUPACN-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
SMILESCCNC(=O)CCn1c(=S)[nH]c2cc(C)ccc21
InChIInChI=1S/C13H17N3OS/c1-3-14-12(17)6-7-16-11-5-4-9(2)8-10(11)15-13(16)18/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyBGTARMAEBFCITP-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.53
Rot. Bonds4

About N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide

N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide (PubChem CID 113410810) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
PubChem CID113410810
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
SMILESCCNC(=O)CCn1c(=S)[nH]c2cc(C)ccc21
InChIInChI=1S/C13H17N3OS/c1-3-14-12(17)6-7-16-11-5-4-9(2)8-10(11)15-13(16)18/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyBGTARMAEBFCITP-UHFFFAOYSA-N
XLogP2.53
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 66079439
6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547293
3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698
1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
CID 83114545
6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906761
N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 103592234
6-methyl-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831401
3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
6-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 79363094
N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 55206777
6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419458
4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one
CID 21269546

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
The IUPAC name of N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide (CID 113410810) is N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide.
What is the SMILES notation for N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
The canonical SMILES for N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide is CCNC(=O)CCn1c(=S)[nH]c2cc(C)ccc21.
What is the InChIKey of N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
The InChIKey is BGTARMAEBFCITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-14-12(17)6-7-16-11-5-4-9(2)8-10(11)15-13(16)18/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide has a molecular weight of 263.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide is sourced from PubChem (CID 113410810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).