2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide

C12H15N3OS — CID 62901634

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2ccc(C)cc2[nH]1)C(N)=O
InChIInChI=1S/C12H15N3OS/c1-3-10(11(13)16)17-12-14-8-5-4-7(2)6-9(8)15-12/h4-6,10H,3H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyVNFGZBWDKWHXDQ-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.23
Rot. Bonds4

About 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide (PubChem CID 62901634) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
PubChem CID62901634
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2ccc(C)cc2[nH]1)C(N)=O
InChIInChI=1S/C12H15N3OS/c1-3-10(11(13)16)17-12-14-8-5-4-7(2)6-9(8)15-12/h4-6,10H,3H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyVNFGZBWDKWHXDQ-UHFFFAOYSA-N
XLogP2.23
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide (CID 62901634) is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide is CCC(Sc1nc2ccc(C)cc2[nH]1)C(N)=O.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide?
The InChIKey is VNFGZBWDKWHXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-10(11(13)16)17-12-14-8-5-4-7(2)6-9(8)15-12/h4-6,10H,3H2,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide?
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide has a molecular weight of 249.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 62901634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).