1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea

C12H20N2S — CID 4767374

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea
SMILESS=C(NCCC1=CCCCC1)NC1CC1
InChIInChI=1S/C12H20N2S/c15-12(14-11-6-7-11)13-9-8-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H2,13,14,15)
InChIKeyVKQKJCKGAFDSRR-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.50
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea (PubChem CID 4767374) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea
PubChem CID4767374
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea
SMILESS=C(NCCC1=CCCCC1)NC1CC1
InChIInChI=1S/C12H20N2S/c15-12(14-11-6-7-11)13-9-8-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H2,13,14,15)
InChIKeyVKQKJCKGAFDSRR-UHFFFAOYSA-N
XLogP2.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.50
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 1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea (CID 4767374) is 1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea is S=C(NCCC1=CCCCC1)NC1CC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea?
The InChIKey is VKQKJCKGAFDSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c15-12(14-11-6-7-11)13-9-8-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H2,13,14,15).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea has a molecular weight of 224.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-cyclopropylthiourea is sourced from PubChem (CID 4767374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).