N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C11H14F6N2OS — CID 103309895

IUPACN-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESNC(=S)C1(NC(=O)C(C(F)(F)F)C(F)(F)F)CCCCC1
InChIInChI=1S/C11H14F6N2OS/c12-10(13,14)6(11(15,16)17)7(20)19-9(8(18)21)4-2-1-3-5-9/h6H,1-5H2,(H2,18,21)(H,19,20)
InChIKeyKNGBFFCXUSWEOQ-UHFFFAOYSA-N
MW336.30 g/mol
LogP2.83
Rot. Bonds3

About N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103309895) has the molecular formula C11H14F6N2OS and a molecular weight of 336.30 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103309895
Molecular FormulaC11H14F6N2OS
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC NameN-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESNC(=S)C1(NC(=O)C(C(F)(F)F)C(F)(F)F)CCCCC1
InChIInChI=1S/C11H14F6N2OS/c12-10(13,14)6(11(15,16)17)7(20)19-9(8(18)21)4-2-1-3-5-9/h6H,1-5H2,(H2,18,21)(H,19,20)
InChIKeyKNGBFFCXUSWEOQ-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103309895) is N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is NC(=S)C1(NC(=O)C(C(F)(F)F)C(F)(F)F)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is KNGBFFCXUSWEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6N2OS/c12-10(13,14)6(11(15,16)17)7(20)19-9(8(18)21)4-2-1-3-5-9/h6H,1-5H2,(H2,18,21)(H,19,20).
What are the key properties of N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 336.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103309895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).