3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide

C15H21FN2S2 — CID 107455232

IUPAC3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCC1(C)CCN(Cc2cccc(C(N)=S)c2F)CCS1
InChIInChI=1S/C15H21FN2S2/c1-15(2)6-7-18(8-9-20-15)10-11-4-3-5-12(13(11)16)14(17)19/h3-5H,6-10H2,1-2H3,(H2,17,19)
InChIKeyKXFHTOVABNAODR-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.18
Rot. Bonds3

About 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107455232) has the molecular formula C15H21FN2S2 and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107455232
Molecular FormulaC15H21FN2S2
Molecular Weight312.48 g/mol
Exact Mass312.11
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCC1(C)CCN(Cc2cccc(C(N)=S)c2F)CCS1
InChIInChI=1S/C15H21FN2S2/c1-15(2)6-7-18(8-9-20-15)10-11-4-3-5-12(13(11)16)14(17)19/h3-5H,6-10H2,1-2H3,(H2,17,19)
InChIKeyKXFHTOVABNAODR-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 107455223
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
CID 107453436
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
CID 107455206
2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115536
3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115386
2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115736
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 107115694
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115581
3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115896
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107455232) is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide is CC1(C)CCN(Cc2cccc(C(N)=S)c2F)CCS1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is KXFHTOVABNAODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S2/c1-15(2)6-7-18(8-9-20-15)10-11-4-3-5-12(13(11)16)14(17)19/h3-5H,6-10H2,1-2H3,(H2,17,19).
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide?
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 312.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107455232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).