1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea

C13H16F3N3S2 — CID 19704174

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
SMILESFC(F)(F)c1csc(NC(=S)NCCC2=CCCCC2)n1
InChIInChI=1S/C13H16F3N3S2/c14-13(15,16)10-8-21-12(18-10)19-11(20)17-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H2,17,18,19,20)
InChIKeyZPYQQPPFVOUSBG-UHFFFAOYSA-N
MW335.42 g/mol
LogP4.34
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea (PubChem CID 19704174) has the molecular formula C13H16F3N3S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
PubChem CID19704174
Molecular FormulaC13H16F3N3S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
SMILESFC(F)(F)c1csc(NC(=S)NCCC2=CCCCC2)n1
InChIInChI=1S/C13H16F3N3S2/c14-13(15,16)10-8-21-12(18-10)19-11(20)17-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H2,17,18,19,20)
InChIKeyZPYQQPPFVOUSBG-UHFFFAOYSA-N
XLogP4.34
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 54.34
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-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea (CID 19704174) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea is FC(F)(F)c1csc(NC(=S)NCCC2=CCCCC2)n1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The InChIKey is ZPYQQPPFVOUSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S2/c14-13(15,16)10-8-21-12(18-10)19-11(20)17-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H2,17,18,19,20).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea has a molecular weight of 335.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 19704174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).