2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide

C16H23FN2S — CID 79513531

IUPAC2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide
SMILESCCCC1CCC(Nc2cccc(F)c2C(N)=S)CC1
InChIInChI=1S/C16H23FN2S/c1-2-4-11-7-9-12(10-8-11)19-14-6-3-5-13(17)15(14)16(18)20/h3,5-6,11-12,19H,2,4,7-10H2,1H3,(H2,18,20)
InChIKeySUHDWNSRYCNMJB-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.23
Rot. Bonds5

About 2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide

2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 79513531) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide
PubChem CID79513531
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide
SMILESCCCC1CCC(Nc2cccc(F)c2C(N)=S)CC1
InChIInChI=1S/C16H23FN2S/c1-2-4-11-7-9-12(10-8-11)19-14-6-3-5-13(17)15(14)16(18)20/h3,5-6,11-12,19H,2,4,7-10H2,1H3,(H2,18,20)
InChIKeySUHDWNSRYCNMJB-UHFFFAOYSA-N
XLogP4.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.23
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-[(4-propylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide (CID 79513531) is 2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide is CCCC1CCC(Nc2cccc(F)c2C(N)=S)CC1.
What is the InChIKey of 2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is SUHDWNSRYCNMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-2-4-11-7-9-12(10-8-11)19-14-6-3-5-13(17)15(14)16(18)20/h3,5-6,11-12,19H,2,4,7-10H2,1H3,(H2,18,20).
What are the key properties of 2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide?
2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 294.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 79513531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).