1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea

C12H17N3S2 — CID 91536681

IUPAC1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESCC(NC(=S)Nc1nccs1)C1CC=CCC1
InChIInChI=1S/C12H17N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h2-3,7-10H,4-6H2,1H3,(H2,13,14,15,16)
InChIKeyLHVCINZOHPRXOO-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.17
Rot. Bonds3

About 1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea

1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 91536681) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea
PubChem CID91536681
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESCC(NC(=S)Nc1nccs1)C1CC=CCC1
InChIInChI=1S/C12H17N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h2-3,7-10H,4-6H2,1H3,(H2,13,14,15,16)
InChIKeyLHVCINZOHPRXOO-UHFFFAOYSA-N
XLogP3.17
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea (CID 91536681) is 1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea is CC(NC(=S)Nc1nccs1)C1CC=CCC1.
What is the InChIKey of 1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is LHVCINZOHPRXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h2-3,7-10H,4-6H2,1H3,(H2,13,14,15,16).
What are the key properties of 1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea?
1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 267.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohex-3-en-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 91536681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).