3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea

C9H15F3N2S — CID 116507917

IUPAC3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea
SMILESCC(C)N(CC(F)(F)F)C(=S)NC1CC1
InChIInChI=1S/C9H15F3N2S/c1-6(2)14(5-9(10,11)12)8(15)13-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,13,15)
InChIKeyMLHXGYUSVVSEGK-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.30
Rot. Bonds3

About 3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea

3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea (PubChem CID 116507917) has the molecular formula C9H15F3N2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea
PubChem CID116507917
Molecular FormulaC9H15F3N2S
Molecular Weight240.29 g/mol
Exact Mass240.09
IUPAC Name3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea
SMILESCC(C)N(CC(F)(F)F)C(=S)NC1CC1
InChIInChI=1S/C9H15F3N2S/c1-6(2)14(5-9(10,11)12)8(15)13-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,13,15)
InChIKeyMLHXGYUSVVSEGK-UHFFFAOYSA-N
XLogP2.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea (CID 116507917) is 3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea is CC(C)N(CC(F)(F)F)C(=S)NC1CC1.
What is the InChIKey of 3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is MLHXGYUSVVSEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2S/c1-6(2)14(5-9(10,11)12)8(15)13-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea?
3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 240.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 116507917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).