N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide

C12H19F3N2O2S — CID 103208330

IUPACN-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)C1(NC(=O)CCOCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)8-19-7-4-9(18)17-11(10(16)20)5-2-1-3-6-11/h1-8H2,(H2,16,20)(H,17,18)
InChIKeyHRPIJQKZFZMSAV-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.06
Rot. Bonds6

About N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208330) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208330
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC NameN-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)C1(NC(=O)CCOCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)8-19-7-4-9(18)17-11(10(16)20)5-2-1-3-6-11/h1-8H2,(H2,16,20)(H,17,18)
InChIKeyHRPIJQKZFZMSAV-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208330) is N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide is NC(=S)C1(NC(=O)CCOCC(F)(F)F)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is HRPIJQKZFZMSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c13-12(14,15)8-19-7-4-9(18)17-11(10(16)20)5-2-1-3-6-11/h1-8H2,(H2,16,20)(H,17,18).
What are the key properties of N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 312.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).