3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide

C9H15F3N2S2 — CID 103368585

IUPAC3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide
SMILESNC(=S)C(CN1CCCSCC1)C(F)(F)F
InChIInChI=1S/C9H15F3N2S2/c10-9(11,12)7(8(13)15)6-14-2-1-4-16-5-3-14/h7H,1-6H2,(H2,13,15)
InChIKeyDGMURULNNWXIBJ-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.89
Rot. Bonds3

About 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide

3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide (PubChem CID 103368585) has the molecular formula C9H15F3N2S2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide
PubChem CID103368585
Molecular FormulaC9H15F3N2S2
Molecular Weight272.36 g/mol
Exact Mass272.06
IUPAC Name3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide
SMILESNC(=S)C(CN1CCCSCC1)C(F)(F)F
InChIInChI=1S/C9H15F3N2S2/c10-9(11,12)7(8(13)15)6-14-2-1-4-16-5-3-14/h7H,1-6H2,(H2,13,15)
InChIKeyDGMURULNNWXIBJ-UHFFFAOYSA-N
XLogP1.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide 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 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide (CID 103368585) is 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide is NC(=S)C(CN1CCCSCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide?
The InChIKey is DGMURULNNWXIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2S2/c10-9(11,12)7(8(13)15)6-14-2-1-4-16-5-3-14/h7H,1-6H2,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide?
3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide has a molecular weight of 272.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide is sourced from PubChem (CID 103368585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).