1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea

C12H13F3N2S — CID 116507885

IUPAC1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea
SMILESFC(F)(F)CN(C(=S)Nc1ccccc1)C1CC1
InChIInChI=1S/C12H13F3N2S/c13-12(14,15)8-17(10-6-7-10)11(18)16-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,18)
InChIKeyXIDFCVKNDCPPLA-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.41
Rot. Bonds3

About 1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea

1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea (PubChem CID 116507885) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea
PubChem CID116507885
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea
SMILESFC(F)(F)CN(C(=S)Nc1ccccc1)C1CC1
InChIInChI=1S/C12H13F3N2S/c13-12(14,15)8-17(10-6-7-10)11(18)16-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,18)
InChIKeyXIDFCVKNDCPPLA-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Phenylthiourea
CID 676454
Diphenylthiourea
CID 700999
1-Allyl-3-phenyl-2-thiourea
CID 1549745
1-Methyl-3-phenylthiourea
CID 698294
(2,4-Difluorophenyl)thiourea
CID 2734207
Thiourea, N-ethyl-N-phenyl-
CID 825369
4,5,6-trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
CID 768560
4-Fluorophenylthiourea
CID 693061
1-(p-(Dimethylamino)phenyl)thiourea
CID 2758514
1,3-Bis(2-fluorophenyl)-2-thiourea
CID 714569
3-Butyl-1-phenylthiourea
CID 3034183
1-Methyl-1-phenylthiourea
CID 723631

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea (CID 116507885) is 1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea is FC(F)(F)CN(C(=S)Nc1ccccc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is XIDFCVKNDCPPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c13-12(14,15)8-17(10-6-7-10)11(18)16-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,18).
What are the key properties of 1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea?
1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 274.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 116507885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).