(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol

C14H20N2OS — CID 82335413

IUPAC(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol
SMILESCCCn1c(CS)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C14H20N2OS/c1-4-7-16-13-6-5-11(17-10(2)3)8-12(13)15-14(16)9-18/h5-6,8,10,18H,4,7,9H2,1-3H3
InChIKeyUPTFKYXJJCANGD-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.66
Rot. Bonds5

About (5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol

(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol (PubChem CID 82335413) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is (5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol
PubChem CID82335413
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol
SMILESCCCn1c(CS)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C14H20N2OS/c1-4-7-16-13-6-5-11(17-10(2)3)8-12(13)15-14(16)9-18/h5-6,8,10,18H,4,7,9H2,1-3H3
InChIKeyUPTFKYXJJCANGD-UHFFFAOYSA-N
XLogP3.66
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
CID 82335414
(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
CID 82335418
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
2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole
CID 82334898
N-[2-(1-ethyl-5-propan-2-yloxybenzimidazol-2-yl)ethyl]propan-1-amine
CID 82335320
[1-[3-(dimethylamino)propyl]-5-propan-2-yloxybenzimidazol-2-yl]methanol
CID 82335370
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
1-(1-ethyl-5-propan-2-yloxybenzimidazol-2-yl)butan-1-amine
CID 82335282
3-(5-ethoxy-1-propylbenzimidazol-2-yl)propan-1-amine
CID 82334661
3-[1-(2-methylpropyl)-5-propan-2-yloxybenzimidazol-2-yl]propan-1-amine
CID 82335223

Frequently Asked Questions

What is the IUPAC name of (5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol?
The IUPAC name of (5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol (CID 82335413) is (5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol.
What is the SMILES notation for (5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol?
The canonical SMILES for (5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol is CCCn1c(CS)nc2cc(OC(C)C)ccc21.
What is the InChIKey of (5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol?
The InChIKey is UPTFKYXJJCANGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-4-7-16-13-6-5-11(17-10(2)3)8-12(13)15-14(16)9-18/h5-6,8,10,18H,4,7,9H2,1-3H3.
What are the key properties of (5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol?
(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol has a molecular weight of 264.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol is sourced from PubChem (CID 82335413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).