(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol

C15H22N2OS — CID 82335414

IUPAC(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
SMILESCCCCn1c(CS)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C15H22N2OS/c1-4-5-8-17-14-7-6-12(18-11(2)3)9-13(14)16-15(17)10-19/h6-7,9,11,19H,4-5,8,10H2,1-3H3
InChIKeyWWWRTAMAKMSYTC-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.05
Rot. Bonds6

About (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol

(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol (PubChem CID 82335414) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
PubChem CID82335414
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
SMILESCCCCn1c(CS)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C15H22N2OS/c1-4-5-8-17-14-7-6-12(18-11(2)3)9-13(14)16-15(17)10-19/h6-7,9,11,19H,4-5,8,10H2,1-3H3
InChIKeyWWWRTAMAKMSYTC-UHFFFAOYSA-N
XLogP4.05
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol
CID 82335413
(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
CID 82335418
[1-[3-(dimethylamino)propyl]-5-propan-2-yloxybenzimidazol-2-yl]methanol
CID 82335370
(1-butyl-5-methoxybenzimidazol-2-yl)methanamine
CID 82334322
1-(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)ethanamine
CID 82335259
4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one
CID 82334968
1-(1-ethyl-5-propan-2-yloxybenzimidazol-2-yl)pentan-1-amine
CID 82335299
N-[2-(1-ethyl-5-propan-2-yloxybenzimidazol-2-yl)ethyl]propan-1-amine
CID 82335320
2-(5-ethoxy-1-hexylbenzimidazol-2-yl)ethanamine
CID 82334679
3-[1-(2-methylpropyl)-5-propan-2-yloxybenzimidazol-2-yl]propan-1-amine
CID 82335223
2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole
CID 82335383
N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82335322

Frequently Asked Questions

What is the IUPAC name of (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol?
The IUPAC name of (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol (CID 82335414) is (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol.
What is the SMILES notation for (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol?
The canonical SMILES for (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol is CCCCn1c(CS)nc2cc(OC(C)C)ccc21.
What is the InChIKey of (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol?
The InChIKey is WWWRTAMAKMSYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-4-5-8-17-14-7-6-12(18-11(2)3)9-13(14)16-15(17)10-19/h6-7,9,11,19H,4-5,8,10H2,1-3H3.
What are the key properties of (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol?
(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol has a molecular weight of 278.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol is sourced from PubChem (CID 82335414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).