N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide

C12H15N3OS — CID 115167417

IUPACN-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide
SMILESCc1nc2ccc(CCNC(=O)CS)cc2[nH]1
InChIInChI=1S/C12H15N3OS/c1-8-14-10-3-2-9(6-11(10)15-8)4-5-13-12(16)7-17/h2-3,6,17H,4-5,7H2,1H3,(H,13,16)(H,14,15)
InChIKeySCOOSVGICSAUTH-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.46
Rot. Bonds4

About N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide

N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide (PubChem CID 115167417) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide
PubChem CID115167417
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide
SMILESCc1nc2ccc(CCNC(=O)CS)cc2[nH]1
InChIInChI=1S/C12H15N3OS/c1-8-14-10-3-2-9(6-11(10)15-8)4-5-13-12(16)7-17/h2-3,6,17H,4-5,7H2,1H3,(H,13,16)(H,14,15)
InChIKeySCOOSVGICSAUTH-UHFFFAOYSA-N
XLogP1.46
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]propanamide
CID 110791451
N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-phenylacetamide
CID 110791481
2,2-dimethyl-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]propanamide
CID 110791460
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
N-[2-(4-fluorophenyl)ethyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 110692472
2-hydroxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 115139875
2-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]acetic acid
CID 82498408
N'-methyl-4-(2-methyl-3H-benzimidazol-5-yl)butanehydrazide
CID 116846538
3-(4-fluorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide
CID 110785648
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
6-(2-bromoethyl)-2-methyl-1H-benzimidazole;ethane
CID 90818369
N-methyl-4-(2-methyl-3H-benzimidazol-5-yl)butan-1-amine
CID 96671773

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide?
The IUPAC name of N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide (CID 115167417) is N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide?
The canonical SMILES for N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide is Cc1nc2ccc(CCNC(=O)CS)cc2[nH]1.
What is the InChIKey of N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide?
The InChIKey is SCOOSVGICSAUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-14-10-3-2-9(6-11(10)15-8)4-5-13-12(16)7-17/h2-3,6,17H,4-5,7H2,1H3,(H,13,16)(H,14,15).
What are the key properties of N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide?
N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide has a molecular weight of 249.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide is sourced from PubChem (CID 115167417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).