N-(1H-benzimidazol-2-ylmethyl)thian-4-amine

C13H17N3S — CID 78911306

IUPACN-(1H-benzimidazol-2-ylmethyl)thian-4-amine
SMILESc1ccc2[nH]c(CNC3CCSCC3)nc2c1
InChIInChI=1S/C13H17N3S/c1-2-4-12-11(3-1)15-13(16-12)9-14-10-5-7-17-8-6-10/h1-4,10,14H,5-9H2,(H,15,16)
InChIKeyGWQKUZXCGLAUEV-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.55
Rot. Bonds3

About N-(1H-benzimidazol-2-ylmethyl)thian-4-amine

N-(1H-benzimidazol-2-ylmethyl)thian-4-amine (PubChem CID 78911306) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)thian-4-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)thian-4-amine
PubChem CID78911306
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)thian-4-amine
SMILESc1ccc2[nH]c(CNC3CCSCC3)nc2c1
InChIInChI=1S/C13H17N3S/c1-2-4-12-11(3-1)15-13(16-12)9-14-10-5-7-17-8-6-10/h1-4,10,14H,5-9H2,(H,15,16)
InChIKeyGWQKUZXCGLAUEV-UHFFFAOYSA-N
XLogP2.55
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)cyclobutanamine
CID 78991541
4-N-(1H-benzimidazol-2-ylmethyl)cyclohexane-1,4-diamine
CID 79740858
N-(1H-benzimidazol-2-ylmethyl)azepan-4-amine
CID 103982041
N-(1H-benzimidazol-2-ylmethyl)-3-methylcyclohexan-1-amine
CID 78911302
N-(1H-benzimidazol-2-ylmethyl)oxan-3-amine
CID 78946096
N-(1H-benzimidazol-2-ylmethyl)-1,1-dicyclopropylmethanamine
CID 78991581
N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine
CID 78954108
N-(1H-benzimidazol-2-ylmethyl)-2,2-dimethyloxan-4-amine
CID 78960182
N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]cyclopropanamine
CID 66191856
N-(1H-benzimidazol-2-ylmethyl)-1-cyclopropylmethanamine
CID 43655401
(3R)-N-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexylmethyl)piperidin-3-amine
CID 51635795
1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine
CID 91561552

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)thian-4-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)thian-4-amine (CID 78911306) is N-(1H-benzimidazol-2-ylmethyl)thian-4-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)thian-4-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)thian-4-amine is c1ccc2[nH]c(CNC3CCSCC3)nc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)thian-4-amine?
The InChIKey is GWQKUZXCGLAUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-4-12-11(3-1)15-13(16-12)9-14-10-5-7-17-8-6-10/h1-4,10,14H,5-9H2,(H,15,16).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)thian-4-amine?
N-(1H-benzimidazol-2-ylmethyl)thian-4-amine has a molecular weight of 247.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)thian-4-amine is sourced from PubChem (CID 78911306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).