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

C12H22N2S — CID 17268518

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea
SMILESCCCNC(=S)NCCC1=CCCCC1
InChIInChI=1S/C12H22N2S/c1-2-9-13-12(15)14-10-8-11-6-4-3-5-7-11/h6H,2-5,7-10H2,1H3,(H2,13,14,15)
InChIKeyBWFYZCULVGDNEK-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.75
Rot. Bonds5

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

1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea (PubChem CID 17268518) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea
PubChem CID17268518
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea
SMILESCCCNC(=S)NCCC1=CCCCC1
InChIInChI=1S/C12H22N2S/c1-2-9-13-12(15)14-10-8-11-6-4-3-5-7-11/h6H,2-5,7-10H2,1H3,(H2,13,14,15)
InChIKeyBWFYZCULVGDNEK-UHFFFAOYSA-N
XLogP2.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.75
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-propylthiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea (CID 17268518) is 1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea is CCCNC(=S)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea?
The InChIKey is BWFYZCULVGDNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-9-13-12(15)14-10-8-11-6-4-3-5-7-11/h6H,2-5,7-10H2,1H3,(H2,13,14,15).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-propylthiourea has a molecular weight of 226.39 g/mol, XLogP of 2.75, 5 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-propylthiourea is sourced from PubChem (CID 17268518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).