N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide

C12H19F3N2OS — CID 61120625

IUPACN-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide
SMILESCCC1CCC(NC(=O)CC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C12H19F3N2OS/c1-2-8-3-5-11(6-4-8,10(16)19)17-9(18)7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,19)(H,17,18)
InChIKeyLOGHHOKVGFFODA-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.68
Rot. Bonds4

About N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide

N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide (PubChem CID 61120625) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide
PubChem CID61120625
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide
SMILESCCC1CCC(NC(=O)CC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C12H19F3N2OS/c1-2-8-3-5-11(6-4-8,10(16)19)17-9(18)7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,19)(H,17,18)
InChIKeyLOGHHOKVGFFODA-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide (CID 61120625) is N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide is CCC1CCC(NC(=O)CC(F)(F)F)(C(N)=S)CC1.
What is the InChIKey of N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide?
The InChIKey is LOGHHOKVGFFODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-2-8-3-5-11(6-4-8,10(16)19)17-9(18)7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide?
N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide has a molecular weight of 296.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioyl-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 61120625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).