1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea

C11H19F3N2S — CID 104859022

IUPAC1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCC(CC(F)(F)F)NC(=S)NC1CCCCC1
InChIInChI=1S/C11H19F3N2S/c1-8(7-11(12,13)14)15-10(17)16-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,15,16,17)
InChIKeyAICRNPMVZXTWKG-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.12
Rot. Bonds3

About 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea

1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea (PubChem CID 104859022) has the molecular formula C11H19F3N2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
PubChem CID104859022
Molecular FormulaC11H19F3N2S
Molecular Weight268.35 g/mol
Exact Mass268.12
IUPAC Name1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCC(CC(F)(F)F)NC(=S)NC1CCCCC1
InChIInChI=1S/C11H19F3N2S/c1-8(7-11(12,13)14)15-10(17)16-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,15,16,17)
InChIKeyAICRNPMVZXTWKG-UHFFFAOYSA-N
XLogP3.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.12
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-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
1-cyclohexyl-3-pentan-2-ylthiourea
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1-cyclobutyl-3-(4,4,4-trifluorobutan-2-yl)urea
CID 104854890
1-cyclohexyl-3-(1-cyclopropylethyl)thiourea
CID 115573118
1-cyclohexyl-3-(1-methylsulfinylpropan-2-yl)thiourea
CID 116510187
1-cyclohexyl-3-(1-morpholin-4-ylpropan-2-yl)thiourea
CID 115583267
1-cyclopentyl-3-(3,3-dimethylbutan-2-yl)thiourea
CID 19676391
(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid
CID 40571788
2-(cyclohexylcarbamothioylamino)propanoic acid
CID 4134493
1-cyclohexyl-3-(2-methylbutan-2-yl)thiourea
CID 19652807
1-cyclopropyl-3-[1-(dimethylamino)propan-2-yl]thiourea
CID 116509742
1-cyclopentyl-3-(2,2-difluoropropyl)thiourea
CID 164654773

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea (CID 104859022) is 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea is CC(CC(F)(F)F)NC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The InChIKey is AICRNPMVZXTWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S/c1-8(7-11(12,13)14)15-10(17)16-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,15,16,17).
What are the key properties of 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea has a molecular weight of 268.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea is sourced from PubChem (CID 104859022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).