1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine

C16H23N3S — CID 80724306

IUPAC1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine
SMILESCCCc1nc2cc(N)ccc2n1CC1(C)CCCS1
InChIInChI=1S/C16H23N3S/c1-3-5-15-18-13-10-12(17)6-7-14(13)19(15)11-16(2)8-4-9-20-16/h6-7,10H,3-5,8-9,11,17H2,1-2H3
InChIKeyRBRFNCLRAMWMMG-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.86
Rot. Bonds4

About 1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine

1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine (PubChem CID 80724306) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine
PubChem CID80724306
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine
SMILESCCCc1nc2cc(N)ccc2n1CC1(C)CCCS1
InChIInChI=1S/C16H23N3S/c1-3-5-15-18-13-10-12(17)6-7-14(13)19(15)11-16(2)8-4-9-20-16/h6-7,10H,3-5,8-9,11,17H2,1-2H3
InChIKeyRBRFNCLRAMWMMG-UHFFFAOYSA-N
XLogP3.86
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724468
2-(chloromethyl)-5-fluoro-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724370
2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724940
2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 80723956
5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724759
1-[2-(dimethylamino)ethyl]-2-propylbenzimidazol-5-amine
CID 55080071
1-[(2-methylcyclohexyl)methyl]-2-propylbenzimidazol-5-amine
CID 63496687
3-(5-amino-2-propylbenzimidazol-1-yl)-2,2-dimethylpropan-1-ol
CID 115363216
1-piperidin-1-yl-2-propylbenzimidazol-5-amine
CID 83025271
1-[(4,5-dimethylthiophen-2-yl)methyl]-2-propylbenzimidazol-5-amine
CID 65245608
[1-[(5-amino-2-ethylbenzimidazol-1-yl)methyl]cyclopentyl]methanol
CID 115363212
2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80723973

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine (CID 80724306) is 1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine is CCCc1nc2cc(N)ccc2n1CC1(C)CCCS1.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine?
The InChIKey is RBRFNCLRAMWMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-3-5-15-18-13-10-12(17)6-7-14(13)19(15)11-16(2)8-4-9-20-16/h6-7,10H,3-5,8-9,11,17H2,1-2H3.
What are the key properties of 1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine?
1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine has a molecular weight of 289.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine is sourced from PubChem (CID 80724306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).