5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine

C12H16IN3S — CID 66080022

IUPAC5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine
SMILESCSCC(C)Cn1c(N)nc2cc(I)ccc21
InChIInChI=1S/C12H16IN3S/c1-8(7-17-2)6-16-11-4-3-9(13)5-10(11)15-12(16)14/h3-5,8H,6-7H2,1-2H3,(H2,14,15)
InChIKeyCXVVIEWWIQNMAB-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.22
Rot. Bonds4

About 5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine

5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine (PubChem CID 66080022) has the molecular formula C12H16IN3S and a molecular weight of 361.25 g/mol. Its IUPAC name is 5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine
PubChem CID66080022
Molecular FormulaC12H16IN3S
Molecular Weight361.25 g/mol
Exact Mass361.01
IUPAC Name5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine
SMILESCSCC(C)Cn1c(N)nc2cc(I)ccc21
InChIInChI=1S/C12H16IN3S/c1-8(7-17-2)6-16-11-4-3-9(13)5-10(11)15-12(16)14/h3-5,8H,6-7H2,1-2H3,(H2,14,15)
InChIKeyCXVVIEWWIQNMAB-UHFFFAOYSA-N
XLogP3.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-1-(2-phenylpropyl)benzimidazol-2-amine
CID 104591883
5-iodo-1-(2-piperidin-1-ylpropyl)benzimidazol-2-amine
CID 66082189
1-[2-[di(propan-2-yl)amino]ethyl]-5-iodobenzimidazol-2-amine
CID 66080783
1-(2-methyl-3-methylsulfanylpropyl)-2-propylbenzimidazol-5-amine
CID 63959143
4,6-difluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine
CID 115508892
1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine
CID 114248498
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine
CID 115990863
5-iodo-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 66080984
5-iodo-1-pentan-2-ylbenzimidazol-2-amine
CID 66081380
1-[(5-bromothiophen-2-yl)methyl]-5-iodobenzimidazol-2-amine
CID 66080809
2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63960208
1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine
CID 106036111

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine?
The IUPAC name of 5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine (CID 66080022) is 5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine.
What is the SMILES notation for 5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine?
The canonical SMILES for 5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine is CSCC(C)Cn1c(N)nc2cc(I)ccc21.
What is the InChIKey of 5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine?
The InChIKey is CXVVIEWWIQNMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3S/c1-8(7-17-2)6-16-11-4-3-9(13)5-10(11)15-12(16)14/h3-5,8H,6-7H2,1-2H3,(H2,14,15).
What are the key properties of 5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine?
5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine has a molecular weight of 361.25 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine is sourced from PubChem (CID 66080022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).