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

C12H16N2OS — CID 82335418

IUPAC(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
SMILESCC(C)Oc1ccc2c(c1)nc(CS)n2C
InChIInChI=1S/C12H16N2OS/c1-8(2)15-9-4-5-11-10(6-9)13-12(7-16)14(11)3/h4-6,8,16H,7H2,1-3H3
InChIKeyYKJMMPPGAAOPQX-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.79
Rot. Bonds3

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

(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol (PubChem CID 82335418) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
PubChem CID82335418
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
SMILESCC(C)Oc1ccc2c(c1)nc(CS)n2C
InChIInChI=1S/C12H16N2OS/c1-8(2)15-9-4-5-11-10(6-9)13-12(7-16)14(11)3/h4-6,8,16H,7H2,1-3H3
InChIKeyYKJMMPPGAAOPQX-UHFFFAOYSA-N
XLogP2.79
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-methyl-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-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
CID 82335414
2-(chloromethyl)-1-propan-2-yl-5-propan-2-yloxybenzimidazole
CID 82335377
3-methyl-1-(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)butan-1-amine
CID 82335287
2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole
CID 82335383
[1-[3-(dimethylamino)propyl]-5-propan-2-yloxybenzimidazol-2-yl]methanol
CID 82335370
3-[1-(2-methylpropyl)-5-propan-2-yloxybenzimidazol-2-yl]propan-1-amine
CID 82335223
3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
CID 82335226
1-(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)ethanamine
CID 82335259
2-(5-methoxy-1-methylbenzimidazol-2-yl)acetic acid
CID 82334255
N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 82335326
N-[2-(1-ethyl-5-propan-2-yloxybenzimidazol-2-yl)ethyl]propan-1-amine
CID 82335320

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol?
The IUPAC name of (1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol (CID 82335418) is (1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol.
What is the SMILES notation for (1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol?
The canonical SMILES for (1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol is CC(C)Oc1ccc2c(c1)nc(CS)n2C.
What is the InChIKey of (1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol?
The InChIKey is YKJMMPPGAAOPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8(2)15-9-4-5-11-10(6-9)13-12(7-16)14(11)3/h4-6,8,16H,7H2,1-3H3.
What are the key properties of (1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol?
(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol has a molecular weight of 236.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol is sourced from PubChem (CID 82335418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).