(1-cyclohexyl-2,2,2-trifluoroethyl)thiourea

C9H15F3N2S — CID 54395260

IUPAC(1-cyclohexyl-2,2,2-trifluoroethyl)thiourea
SMILESNC(=S)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H15F3N2S/c10-9(11,12)7(14-8(13)15)6-4-2-1-3-5-6/h6-7H,1-5H2,(H3,13,14,15)
InChIKeyVJMDFMHGSUFAJY-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.33
Rot. Bonds2

About (1-cyclohexyl-2,2,2-trifluoroethyl)thiourea

(1-cyclohexyl-2,2,2-trifluoroethyl)thiourea (PubChem CID 54395260) has the molecular formula C9H15F3N2S and a molecular weight of 240.29 g/mol. Its IUPAC name is (1-cyclohexyl-2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name(1-cyclohexyl-2,2,2-trifluoroethyl)thiourea
PubChem CID54395260
Molecular FormulaC9H15F3N2S
Molecular Weight240.29 g/mol
Exact Mass240.09
IUPAC Name(1-cyclohexyl-2,2,2-trifluoroethyl)thiourea
SMILESNC(=S)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H15F3N2S/c10-9(11,12)7(14-8(13)15)6-4-2-1-3-5-6/h6-7H,1-5H2,(H3,13,14,15)
InChIKeyVJMDFMHGSUFAJY-UHFFFAOYSA-N
XLogP2.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-cyclopropyl-2,2,2-trifluoroethyl)urea
CID 130718454
1-cyclohexylpropylthiourea
CID 62407553
cycloheptylthiourea
CID 13433274
1-cyclohexyl-N-ethyl-2,2,2-trifluoroethanamine
CID 66205359
phenyl N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamate
CID 135154221
4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122089818
N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-pyridin-4-ylacetamide
CID 122136273
1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 99621484
5-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]pyridine-3-carboxylic acid
CID 146137041
N-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-4-[(1R)-1-hydroxyethyl]piperidine-1-carboxamide
CID 99620922
N-(1-cyclohexyl-2,2,2-trifluoroethyl)aniline
CID 11076093
(S)-N-[(1R)-1-cyclohexyl-2,2,2-trifluoroethyl]propane-2-sulfinamide
CID 45378608

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-2,2,2-trifluoroethyl)thiourea?
The IUPAC name of (1-cyclohexyl-2,2,2-trifluoroethyl)thiourea (CID 54395260) is (1-cyclohexyl-2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for (1-cyclohexyl-2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for (1-cyclohexyl-2,2,2-trifluoroethyl)thiourea is NC(=S)NC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of (1-cyclohexyl-2,2,2-trifluoroethyl)thiourea?
The InChIKey is VJMDFMHGSUFAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2S/c10-9(11,12)7(14-8(13)15)6-4-2-1-3-5-6/h6-7H,1-5H2,(H3,13,14,15).
What are the key properties of (1-cyclohexyl-2,2,2-trifluoroethyl)thiourea?
(1-cyclohexyl-2,2,2-trifluoroethyl)thiourea has a molecular weight of 240.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 54395260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).