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

C13H21F3N2O2S — CID 103208338

IUPACN-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)C1(NC(=O)CCOCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H21F3N2O2S/c14-13(15,16)9-20-8-5-10(19)18-12(11(17)21)6-3-1-2-4-7-12/h1-9H2,(H2,17,21)(H,18,19)
InChIKeyVJGWMHNOOJJGIL-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.45
Rot. Bonds6

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

N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208338) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208338
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC NameN-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)C1(NC(=O)CCOCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H21F3N2O2S/c14-13(15,16)9-20-8-5-10(19)18-12(11(17)21)6-3-1-2-4-7-12/h1-9H2,(H2,17,21)(H,18,19)
InChIKeyVJGWMHNOOJJGIL-UHFFFAOYSA-N
XLogP2.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.45
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-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208338) is N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide is NC(=S)C1(NC(=O)CCOCC(F)(F)F)CCCCCC1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is VJGWMHNOOJJGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c14-13(15,16)9-20-8-5-10(19)18-12(11(17)21)6-3-1-2-4-7-12/h1-9H2,(H2,17,21)(H,18,19).
What are the key properties of N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 326.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).