3-cyclohexylprop-2-enylthiourea

C10H18N2S — CID 165175601

IUPAC3-cyclohexylprop-2-enylthiourea
SMILESNC(=S)NCC=CC1CCCCC1
InChIInChI=1S/C10H18N2S/c11-10(13)12-8-4-7-9-5-2-1-3-6-9/h4,7,9H,1-3,5-6,8H2,(H3,11,12,13)
InChIKeyLKMITQVVOKUCSK-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.96
Rot. Bonds3

About 3-cyclohexylprop-2-enylthiourea

3-cyclohexylprop-2-enylthiourea (PubChem CID 165175601) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-cyclohexylprop-2-enylthiourea.

Molecular Properties

Compound Name3-cyclohexylprop-2-enylthiourea
PubChem CID165175601
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-cyclohexylprop-2-enylthiourea
SMILESNC(=S)NCC=CC1CCCCC1
InChIInChI=1S/C10H18N2S/c11-10(13)12-8-4-7-9-5-2-1-3-6-9/h4,7,9H,1-3,5-6,8H2,(H3,11,12,13)
InChIKeyLKMITQVVOKUCSK-UHFFFAOYSA-N
XLogP1.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylprop-2-enylthiourea?
The IUPAC name of 3-cyclohexylprop-2-enylthiourea (CID 165175601) is 3-cyclohexylprop-2-enylthiourea.
What is the SMILES notation for 3-cyclohexylprop-2-enylthiourea?
The canonical SMILES for 3-cyclohexylprop-2-enylthiourea is NC(=S)NCC=CC1CCCCC1.
What is the InChIKey of 3-cyclohexylprop-2-enylthiourea?
The InChIKey is LKMITQVVOKUCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c11-10(13)12-8-4-7-9-5-2-1-3-6-9/h4,7,9H,1-3,5-6,8H2,(H3,11,12,13).
What are the key properties of 3-cyclohexylprop-2-enylthiourea?
3-cyclohexylprop-2-enylthiourea has a molecular weight of 198.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylprop-2-enylthiourea is sourced from PubChem (CID 165175601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).