7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine

C14H12ClN3S — CID 43661717

IUPAC7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine
SMILESCSc1cccc(-n2c(N)nc3cccc(Cl)c32)c1
InChIInChI=1S/C14H12ClN3S/c1-19-10-5-2-4-9(8-10)18-13-11(15)6-3-7-12(13)17-14(18)16/h2-8H,1H3,(H2,16,17)
InChIKeyKMBFXTMHIRHTHF-UHFFFAOYSA-N
MW289.79 g/mol
LogP3.98
Rot. Bonds2

About 7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine

7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine (PubChem CID 43661717) has the molecular formula C14H12ClN3S and a molecular weight of 289.79 g/mol. Its IUPAC name is 7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine.

Molecular Properties

Compound Name7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine
PubChem CID43661717
Molecular FormulaC14H12ClN3S
Molecular Weight289.79 g/mol
Exact Mass289.04
IUPAC Name7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine
SMILESCSc1cccc(-n2c(N)nc3cccc(Cl)c32)c1
InChIInChI=1S/C14H12ClN3S/c1-19-10-5-2-4-9(8-10)18-13-11(15)6-3-7-12(13)17-14(18)16/h2-8H,1H3,(H2,16,17)
InChIKeyKMBFXTMHIRHTHF-UHFFFAOYSA-N
XLogP3.98
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine?
The IUPAC name of 7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine (CID 43661717) is 7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine.
What is the SMILES notation for 7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine?
The canonical SMILES for 7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine is CSc1cccc(-n2c(N)nc3cccc(Cl)c32)c1.
What is the InChIKey of 7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine?
The InChIKey is KMBFXTMHIRHTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S/c1-19-10-5-2-4-9(8-10)18-13-11(15)6-3-7-12(13)17-14(18)16/h2-8H,1H3,(H2,16,17).
What are the key properties of 7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine?
7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine has a molecular weight of 289.79 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine is sourced from PubChem (CID 43661717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).