2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine

C15H14ClN3OS — CID 115979978

IUPAC2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(SCCOc3ccccc3Cl)[nH]c2c1
InChIInChI=1S/C15H14ClN3OS/c16-11-3-1-2-4-14(11)20-7-8-21-15-18-12-6-5-10(17)9-13(12)19-15/h1-6,9H,7-8,17H2,(H,18,19)
InChIKeyKPFFFLMJFJKDOL-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.97
Rot. Bonds5

About 2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine

2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine (PubChem CID 115979978) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
PubChem CID115979978
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(SCCOc3ccccc3Cl)[nH]c2c1
InChIInChI=1S/C15H14ClN3OS/c16-11-3-1-2-4-14(11)20-7-8-21-15-18-12-6-5-10(17)9-13(12)19-15/h1-6,9H,7-8,17H2,(H,18,19)
InChIKeyKPFFFLMJFJKDOL-UHFFFAOYSA-N
XLogP3.97
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547394
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79140785
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112775404
2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 143294190
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole
CID 16539500
2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 45007668
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
6-methyl-2-(2-naphthalen-2-yloxyethylsulfanyl)-1H-benzimidazole
CID 18879551

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine (CID 115979978) is 2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine is Nc1ccc2nc(SCCOc3ccccc3Cl)[nH]c2c1.
What is the InChIKey of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is KPFFFLMJFJKDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c16-11-3-1-2-4-14(11)20-7-8-21-15-18-12-6-5-10(17)9-13(12)19-15/h1-6,9H,7-8,17H2,(H,18,19).
What are the key properties of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine?
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 319.82 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 115979978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).