5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine

C13H16ClN3S — CID 113487879

IUPAC5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2cc(Cl)ccc2n1CC1CCSCC1
InChIInChI=1S/C13H16ClN3S/c14-10-1-2-12-11(7-10)16-13(15)17(12)8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H2,15,16)
InChIKeyDBCYELJCMIHDEY-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.42
Rot. Bonds2

About 5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine

5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine (PubChem CID 113487879) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine
PubChem CID113487879
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2cc(Cl)ccc2n1CC1CCSCC1
InChIInChI=1S/C13H16ClN3S/c14-10-1-2-12-11(7-10)16-13(15)17(12)8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H2,15,16)
InChIKeyDBCYELJCMIHDEY-UHFFFAOYSA-N
XLogP3.42
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine?
The IUPAC name of 5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine (CID 113487879) is 5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for 5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for 5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine is Nc1nc2cc(Cl)ccc2n1CC1CCSCC1.
What is the InChIKey of 5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine?
The InChIKey is DBCYELJCMIHDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c14-10-1-2-12-11(7-10)16-13(15)17(12)8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H2,15,16).
What are the key properties of 5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine?
5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine has a molecular weight of 281.81 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 113487879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).