N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide

C12H19F3N2O2S — CID 103208336

IUPACN-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide
SMILESNC(=S)C1(NC(=O)COCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)8-19-7-9(18)17-11(10(16)20)5-3-1-2-4-6-11/h1-8H2,(H2,16,20)(H,17,18)
InChIKeyRNFWHBYJCZTGGY-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.06
Rot. Bonds5

About N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide

N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103208336) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103208336
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC NameN-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide
SMILESNC(=S)C1(NC(=O)COCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)8-19-7-9(18)17-11(10(16)20)5-3-1-2-4-6-11/h1-8H2,(H2,16,20)(H,17,18)
InChIKeyRNFWHBYJCZTGGY-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide (CID 103208336) is N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide is NC(=S)C1(NC(=O)COCC(F)(F)F)CCCCCC1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is RNFWHBYJCZTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c13-12(14,15)8-19-7-9(18)17-11(10(16)20)5-3-1-2-4-6-11/h1-8H2,(H2,16,20)(H,17,18).
What are the key properties of N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide?
N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 312.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103208336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).