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

C11H17F3N2OS — CID 61119158

IUPACN-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide
SMILESCC1CCC(NC(=O)CC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C11H17F3N2OS/c1-7-2-4-10(5-3-7,9(15)18)16-8(17)6-11(12,13)14/h7H,2-6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyQYDVVEZQZORBSV-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.29
Rot. Bonds3

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

N-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide (PubChem CID 61119158) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is N-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide
PubChem CID61119158
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC NameN-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide
SMILESCC1CCC(NC(=O)CC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C11H17F3N2OS/c1-7-2-4-10(5-3-7,9(15)18)16-8(17)6-11(12,13)14/h7H,2-6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyQYDVVEZQZORBSV-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.29
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-methylcyclohexyl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide (CID 61119158) is N-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide is CC1CCC(NC(=O)CC(F)(F)F)(C(N)=S)CC1.
What is the InChIKey of N-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide?
The InChIKey is QYDVVEZQZORBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c1-7-2-4-10(5-3-7,9(15)18)16-8(17)6-11(12,13)14/h7H,2-6H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide?
N-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide has a molecular weight of 282.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioyl-4-methylcyclohexyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 61119158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).