3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol

C16H24N2S — CID 112632540

IUPAC3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol
SMILESCCCc1nc2ccccc2n1CC(CS)C(C)C
InChIInChI=1S/C16H24N2S/c1-4-7-16-17-14-8-5-6-9-15(14)18(16)10-13(11-19)12(2)3/h5-6,8-9,12-13,19H,4,7,10-11H2,1-3H3
InChIKeyLDFSJHOPZVRPEH-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.19
Rot. Bonds6

About 3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol

3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol (PubChem CID 112632540) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol.

Molecular Properties

Compound Name3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol
PubChem CID112632540
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol
SMILESCCCc1nc2ccccc2n1CC(CS)C(C)C
InChIInChI=1S/C16H24N2S/c1-4-7-16-17-14-8-5-6-9-15(14)18(16)10-13(11-19)12(2)3/h5-6,8-9,12-13,19H,4,7,10-11H2,1-3H3
InChIKeyLDFSJHOPZVRPEH-UHFFFAOYSA-N
XLogP4.19
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-(2-propylbenzimidazol-1-yl)butan-2-amine
CID 112632168
1-(2-propylbenzimidazol-1-yl)butan-2-ol
CID 112632256
1-[2-(bromomethyl)-3-methylbutyl]-2-ethylbenzimidazole
CID 65011810
N-propyl-1-(2-propylbenzimidazol-1-yl)pentan-2-amine
CID 115970703
1-methoxy-3-(2-propylbenzimidazol-1-yl)propan-2-ol
CID 112568352
1-benzyl-2-propylbenzimidazole
CID 764560
2-[1-(2-methylpentyl)benzimidazol-2-yl]ethanamine
CID 55244166
2-(propylamino)-3-(2-propylbenzimidazol-1-yl)propan-1-ol
CID 115971237
2-propyl-1-(pyrimidin-2-ylmethyl)benzimidazole
CID 116626997
3-methyl-1-(2-propylbenzimidazol-1-yl)pentan-2-one
CID 112632250
N-propan-2-yl-3-(2-propylbenzimidazol-1-yl)propan-1-amine
CID 112632150
methyl 2-(ethylamino)-3-(2-propylbenzimidazol-1-yl)propanoate
CID 115970954

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol?
The IUPAC name of 3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol (CID 112632540) is 3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol.
What is the SMILES notation for 3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol?
The canonical SMILES for 3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol is CCCc1nc2ccccc2n1CC(CS)C(C)C.
What is the InChIKey of 3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol?
The InChIKey is LDFSJHOPZVRPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-4-7-16-17-14-8-5-6-9-15(14)18(16)10-13(11-19)12(2)3/h5-6,8-9,12-13,19H,4,7,10-11H2,1-3H3.
What are the key properties of 3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol?
3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol has a molecular weight of 276.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-propylbenzimidazol-1-yl)methyl]butane-1-thiol is sourced from PubChem (CID 112632540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).