2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide

C14H17F3N2S — CID 43153669

IUPAC2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1N1CCCCCC1
InChIInChI=1S/C14H17F3N2S/c15-14(16,17)10-5-6-12(11(9-10)13(18)20)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2,(H2,18,20)
InChIKeyOXYDEMYVXAVYCH-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.72
Rot. Bonds2

About 2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide

2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43153669) has the molecular formula C14H17F3N2S and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43153669
Molecular FormulaC14H17F3N2S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1N1CCCCCC1
InChIInChI=1S/C14H17F3N2S/c15-14(16,17)10-5-6-12(11(9-10)13(18)20)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2,(H2,18,20)
InChIKeyOXYDEMYVXAVYCH-UHFFFAOYSA-N
XLogP3.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
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 2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide (CID 43153669) is 2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is OXYDEMYVXAVYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2S/c15-14(16,17)10-5-6-12(11(9-10)13(18)20)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2,(H2,18,20).
What are the key properties of 2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 302.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43153669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).