3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione

C14H18N2OS — CID 114111629

IUPAC3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cccc2c1[nH]c(=S)n2C(C)(C)C1CC1
InChIInChI=1S/C14H18N2OS/c1-14(2,9-7-8-9)16-10-5-4-6-11(17-3)12(10)15-13(16)18/h4-6,9H,7-8H2,1-3H3,(H,15,18)
InChIKeyUOVOXCNAZSNVOU-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.85
Rot. Bonds3

About 3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione

3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione (PubChem CID 114111629) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione
PubChem CID114111629
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cccc2c1[nH]c(=S)n2C(C)(C)C1CC1
InChIInChI=1S/C14H18N2OS/c1-14(2,9-7-8-9)16-10-5-4-6-11(17-3)12(10)15-13(16)18/h4-6,9H,7-8H2,1-3H3,(H,15,18)
InChIKeyUOVOXCNAZSNVOU-UHFFFAOYSA-N
XLogP3.85
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione (CID 114111629) is 3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione is COc1cccc2c1[nH]c(=S)n2C(C)(C)C1CC1.
What is the InChIKey of 3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione?
The InChIKey is UOVOXCNAZSNVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-14(2,9-7-8-9)16-10-5-4-6-11(17-3)12(10)15-13(16)18/h4-6,9H,7-8H2,1-3H3,(H,15,18).
What are the key properties of 3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione?
3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione has a molecular weight of 262.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 114111629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).