1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide

C12H19F3N2O2S — CID 63828489

IUPAC1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCOCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)8-19-7-6-17-10(18)11(9(16)20)4-2-1-3-5-11/h1-8H2,(H2,16,20)(H,17,18)
InChIKeyINAJEQDJYVMASX-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.92
Rot. Bonds6

About 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide

1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide (PubChem CID 63828489) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide
PubChem CID63828489
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCOCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)8-19-7-6-17-10(18)11(9(16)20)4-2-1-3-5-11/h1-8H2,(H2,16,20)(H,17,18)
InChIKeyINAJEQDJYVMASX-UHFFFAOYSA-N
XLogP1.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide
CID 80591543
1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide
CID 77009358
2-[(1-carbamothioylcyclopentanecarbonyl)amino]ethyl carbamate
CID 83203503
1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 55261667
1-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119279337
1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide
CID 106009983
3-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxamide
CID 55260889
1-carbamothioyl-N-(3-propoxypropyl)cyclopropane-1-carboxamide
CID 82940735
1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide
CID 115407173
1-carbamothioyl-N-(2-propan-2-yloxyethyl)cyclopropane-1-carboxamide
CID 104761691
1-carbamothioyl-N-(2-cyclopentylethyl)cyclobutane-1-carboxamide
CID 80589534
1-carbamothioyl-N-(2-ethylsulfinylethyl)cyclohexane-1-carboxamide
CID 113494789

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide (CID 63828489) is 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide is NC(=S)C1(C(=O)NCCOCC(F)(F)F)CCCCC1.
What is the InChIKey of 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide?
The InChIKey is INAJEQDJYVMASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c13-12(14,15)8-19-7-6-17-10(18)11(9(16)20)4-2-1-3-5-11/h1-8H2,(H2,16,20)(H,17,18).
What are the key properties of 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide?
1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide has a molecular weight of 312.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 63828489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).