2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide

C14H19FN2S — CID 107413430

IUPAC2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide
SMILESCC1CCC(CNc2cccc(F)c2C(N)=S)C1
InChIInChI=1S/C14H19FN2S/c1-9-5-6-10(7-9)8-17-12-4-2-3-11(15)13(12)14(16)18/h2-4,9-10,17H,5-8H2,1H3,(H2,16,18)
InChIKeySQLUZQGLMKQHKJ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.31
Rot. Bonds4

About 2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide

2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide (PubChem CID 107413430) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide
PubChem CID107413430
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide
SMILESCC1CCC(CNc2cccc(F)c2C(N)=S)C1
InChIInChI=1S/C14H19FN2S/c1-9-5-6-10(7-9)8-17-12-4-2-3-11(15)13(12)14(16)18/h2-4,9-10,17H,5-8H2,1H3,(H2,16,18)
InChIKeySQLUZQGLMKQHKJ-UHFFFAOYSA-N
XLogP3.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.31
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-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide (CID 107413430) is 2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide is CC1CCC(CNc2cccc(F)c2C(N)=S)C1.
What is the InChIKey of 2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide?
The InChIKey is SQLUZQGLMKQHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-9-5-6-10(7-9)8-17-12-4-2-3-11(15)13(12)14(16)18/h2-4,9-10,17H,5-8H2,1H3,(H2,16,18).
What are the key properties of 2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide?
2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide has a molecular weight of 266.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107413430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).