1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine

C12H16IN3S — CID 114248498

IUPAC1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine
SMILESCCSCCCn1c(N)nc2cc(I)ccc21
InChIInChI=1S/C12H16IN3S/c1-2-17-7-3-6-16-11-5-4-9(13)8-10(11)15-12(16)14/h4-5,8H,2-3,6-7H2,1H3,(H2,14,15)
InChIKeyHPSQQRBDZCBXQK-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.37
Rot. Bonds5

About 1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine

1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine (PubChem CID 114248498) has the molecular formula C12H16IN3S and a molecular weight of 361.25 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine
PubChem CID114248498
Molecular FormulaC12H16IN3S
Molecular Weight361.25 g/mol
Exact Mass361.01
IUPAC Name1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine
SMILESCCSCCCn1c(N)nc2cc(I)ccc21
InChIInChI=1S/C12H16IN3S/c1-2-17-7-3-6-16-11-5-4-9(13)8-10(11)15-12(16)14/h4-5,8H,2-3,6-7H2,1H3,(H2,14,15)
InChIKeyHPSQQRBDZCBXQK-UHFFFAOYSA-N
XLogP3.37
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-5-iodobenzimidazol-2-amine
CID 66080783
ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate
CID 66080213
5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine
CID 66080794
3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridin-2-amine
CID 114248495
5-iodo-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 106419713
5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine
CID 66080022
1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine
CID 66082390
5-iodo-1-[2-(4-methylcyclohexyl)ethyl]benzimidazol-2-amine
CID 66080614
1-butyl-5-(trifluoromethyl)benzimidazol-2-amine
CID 115501979
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine
CID 115990863
1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine
CID 106036111
1-[(2-chlorophenyl)methyl]-5-iodobenzimidazol-2-amine
CID 66081183

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine?
The IUPAC name of 1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine (CID 114248498) is 1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine is CCSCCCn1c(N)nc2cc(I)ccc21.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine?
The InChIKey is HPSQQRBDZCBXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3S/c1-2-17-7-3-6-16-11-5-4-9(13)8-10(11)15-12(16)14/h4-5,8H,2-3,6-7H2,1H3,(H2,14,15).
What are the key properties of 1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine?
1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine has a molecular weight of 361.25 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine is sourced from PubChem (CID 114248498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).