2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide

C15H21FN2S — CID 79520259

IUPAC2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide
SMILESCC1CCCCCC1Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C15H21FN2S/c1-10-6-3-2-4-8-12(10)18-13-9-5-7-11(16)14(13)15(17)19/h5,7,9-10,12,18H,2-4,6,8H2,1H3,(H2,17,19)
InChIKeyYOQLTDSXQJDWTF-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.84
Rot. Bonds3

About 2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide

2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide (PubChem CID 79520259) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide
PubChem CID79520259
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide
SMILESCC1CCCCCC1Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C15H21FN2S/c1-10-6-3-2-4-8-12(10)18-13-9-5-7-11(16)14(13)15(17)19/h5,7,9-10,12,18H,2-4,6,8H2,1H3,(H2,17,19)
InChIKeyYOQLTDSXQJDWTF-UHFFFAOYSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.84
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 2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide (CID 79520259) is 2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide is CC1CCCCCC1Nc1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide?
The InChIKey is YOQLTDSXQJDWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-10-6-3-2-4-8-12(10)18-13-9-5-7-11(16)14(13)15(17)19/h5,7,9-10,12,18H,2-4,6,8H2,1H3,(H2,17,19).
What are the key properties of 2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide?
2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide is sourced from PubChem (CID 79520259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).