1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea

C8H13F3N2S — CID 106217402

IUPAC1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea
SMILESCC(C)NC(=S)NC1(C(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2S/c1-5(2)12-6(14)13-7(3-4-7)8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,13,14)
InChIKeyFJGZMGQACAXFMU-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.95
Rot. Bonds2

About 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea

1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea (PubChem CID 106217402) has the molecular formula C8H13F3N2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea
PubChem CID106217402
Molecular FormulaC8H13F3N2S
Molecular Weight226.27 g/mol
Exact Mass226.08
IUPAC Name1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea
SMILESCC(C)NC(=S)NC1(C(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2S/c1-5(2)12-6(14)13-7(3-4-7)8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,13,14)
InChIKeyFJGZMGQACAXFMU-UHFFFAOYSA-N
XLogP1.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(tert-butyl)-N'-cyclopropylthiourea
CID 2798326
1-Cyclopropyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520303
1-Propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520306
1-Ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859011
1-(2-Methylpropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859012
1-Butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859014
1-Propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859015
1-Propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859016
1-Cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859017
1-Methyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859019
4,4,4-Trifluorobutan-2-ylthiourea
CID 105933144
1-Cyclopropyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea
CID 106217399

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
The IUPAC name of 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea (CID 106217402) is 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea is CC(C)NC(=S)NC1(C(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
The InChIKey is FJGZMGQACAXFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2S/c1-5(2)12-6(14)13-7(3-4-7)8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea has a molecular weight of 226.27 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea is sourced from PubChem (CID 106217402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).