N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide

C11H17F3N2OS — CID 61119374

IUPACN-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide
SMILESNC(=S)C1(NC(=O)CC(F)(F)F)CCCCCC1
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)7-8(17)16-10(9(15)18)5-3-1-2-4-6-10/h1-7H2,(H2,15,18)(H,16,17)
InChIKeyKQXSNCKZEZMRQT-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.43
Rot. Bonds3

About N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide

N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide (PubChem CID 61119374) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide
PubChem CID61119374
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC NameN-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide
SMILESNC(=S)C1(NC(=O)CC(F)(F)F)CCCCCC1
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)7-8(17)16-10(9(15)18)5-3-1-2-4-6-10/h1-7H2,(H2,15,18)(H,16,17)
InChIKeyKQXSNCKZEZMRQT-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide (CID 61119374) is N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide is NC(=S)C1(NC(=O)CC(F)(F)F)CCCCCC1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide?
The InChIKey is KQXSNCKZEZMRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c12-11(13,14)7-8(17)16-10(9(15)18)5-3-1-2-4-6-10/h1-7H2,(H2,15,18)(H,16,17).
What are the key properties of N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide?
N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide has a molecular weight of 282.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 61119374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).