1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea

C11H17F3N2S — CID 97005333

IUPAC1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea
SMILESFC(F)(F)[C@H]1CCCC[C@@H]1NC(=S)NC1CC1
InChIInChI=1S/C11H17F3N2S/c12-11(13,14)8-3-1-2-4-9(8)16-10(17)15-7-5-6-7/h7-9H,1-6H2,(H2,15,16,17)/t8-,9-/m0/s1
InChIKeyDQPYURCJHSPKEC-IUCAKERBSA-N
MW266.33 g/mol
LogP2.73
Rot. Bonds2

About 1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea

1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea (PubChem CID 97005333) has the molecular formula C11H17F3N2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea
PubChem CID97005333
Molecular FormulaC11H17F3N2S
Molecular Weight266.33 g/mol
Exact Mass266.11
IUPAC Name1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea
SMILESFC(F)(F)[C@H]1CCCC[C@@H]1NC(=S)NC1CC1
InChIInChI=1S/C11H17F3N2S/c12-11(13,14)8-3-1-2-4-9(8)16-10(17)15-7-5-6-7/h7-9H,1-6H2,(H2,15,16,17)/t8-,9-/m0/s1
InChIKeyDQPYURCJHSPKEC-IUCAKERBSA-N
XLogP2.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.73
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-cycloheptyl-3-(2-methylcyclohexyl)thiourea
CID 43384781
2-[[2-(trifluoromethyl)cyclohexyl]amino]ethanol
CID 64759490
1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea
CID 123931750
trans-(1S,2S)-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine
CID 124508980
cis-(1R,2S)-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine
CID 124508979
N-cyclopentyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113224088
2-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868352
2-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978245
N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622785
1-cyclopentyl-3-(2-methoxycyclopentyl)thiourea
CID 116508228
2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)cyclohexan-1-amine
CID 64756873
(2S)-2-amino-3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide
CID 61178090

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea (CID 97005333) is 1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea is FC(F)(F)[C@H]1CCCC[C@@H]1NC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea?
The InChIKey is DQPYURCJHSPKEC-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17F3N2S/c12-11(13,14)8-3-1-2-4-9(8)16-10(17)15-7-5-6-7/h7-9H,1-6H2,(H2,15,16,17)/t8-,9-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea?
1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea has a molecular weight of 266.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea is sourced from PubChem (CID 97005333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).