3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione

C14H18N2OS — CID 113465801

IUPAC3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione
SMILESC=CCCn1c(=S)[nH]c2c(OC(C)C)cccc21
InChIInChI=1S/C14H18N2OS/c1-4-5-9-16-11-7-6-8-12(17-10(2)3)13(11)15-14(16)18/h4,6-8,10H,1,5,9H2,2-3H3,(H,15,18)
InChIKeyMRVIYOPKTLAHQD-UHFFFAOYSA-N
MW262.38 g/mol
LogP4.06
Rot. Bonds5

About 3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione

3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione (PubChem CID 113465801) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione
PubChem CID113465801
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione
SMILESC=CCCn1c(=S)[nH]c2c(OC(C)C)cccc21
InChIInChI=1S/C14H18N2OS/c1-4-5-9-16-11-7-6-8-12(17-10(2)3)13(11)15-14(16)18/h4,6-8,10H,1,5,9H2,2-3H3,(H,15,18)
InChIKeyMRVIYOPKTLAHQD-UHFFFAOYSA-N
XLogP4.06
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113393505
3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione
CID 106405729
3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 106374780
7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431358
3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 114184777
7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
CID 113392980
1-hept-6-enyl-4-propan-2-yloxyindole
CID 107010208
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 104836650
2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
CID 113392992
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione (CID 113465801) is 3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione is C=CCCn1c(=S)[nH]c2c(OC(C)C)cccc21.
What is the InChIKey of 3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione?
The InChIKey is MRVIYOPKTLAHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-4-5-9-16-11-7-6-8-12(17-10(2)3)13(11)15-14(16)18/h4,6-8,10H,1,5,9H2,2-3H3,(H,15,18).
What are the key properties of 3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione?
3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione has a molecular weight of 262.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 113465801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).