3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione

C10H16N2S — CID 64863158

IUPAC3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CC1
InChIInChI=1S/C10H16N2S/c1-7(2)9-5-11-10(13)12(9)6-8-3-4-8/h5,7-8H,3-4,6H2,1-2H3,(H,11,13)
InChIKeyJYVLLFNOXPOUMW-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.08
Rot. Bonds3

About 3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863158) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863158
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CC1
InChIInChI=1S/C10H16N2S/c1-7(2)9-5-11-10(13)12(9)6-8-3-4-8/h5,7-8H,3-4,6H2,1-2H3,(H,11,13)
InChIKeyJYVLLFNOXPOUMW-UHFFFAOYSA-N
XLogP3.08
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64863158) is 3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is JYVLLFNOXPOUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-7(2)9-5-11-10(13)12(9)6-8-3-4-8/h5,7-8H,3-4,6H2,1-2H3,(H,11,13).
What are the key properties of 3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 196.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).