N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide

C14H17F3N2S — CID 971460

IUPACN-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCCCCC2)c1
InChIInChI=1S/C14H17F3N2S/c15-14(16,17)11-6-5-7-12(10-11)18-13(20)19-8-3-1-2-4-9-19/h5-7,10H,1-4,8-9H2,(H,18,20)
InChIKeyICCIBPWTQSXQME-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.28
Rot. Bonds1

About N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide

N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide (PubChem CID 971460) has the molecular formula C14H17F3N2S and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide
PubChem CID971460
Molecular FormulaC14H17F3N2S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC NameN-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCCCCC2)c1
InChIInChI=1S/C14H17F3N2S/c15-14(16,17)11-6-5-7-12(10-11)18-13(20)19-8-3-1-2-4-9-19/h5-7,10H,1-4,8-9H2,(H,18,20)
InChIKeyICCIBPWTQSXQME-UHFFFAOYSA-N
XLogP4.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide (CID 971460) is N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide is FC(F)(F)c1cccc(NC(=S)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide?
The InChIKey is ICCIBPWTQSXQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2S/c15-14(16,17)11-6-5-7-12(10-11)18-13(20)19-8-3-1-2-4-9-19/h5-7,10H,1-4,8-9H2,(H,18,20).
What are the key properties of N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide?
N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide has a molecular weight of 302.37 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]azepane-1-carbothioamide is sourced from PubChem (CID 971460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).