2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide

C15H22FN3S — CID 79513789

IUPAC2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
SMILESCCCN1CCC(Nc2cccc(F)c2C(N)=S)CC1
InChIInChI=1S/C15H22FN3S/c1-2-8-19-9-6-11(7-10-19)18-13-5-3-4-12(16)14(13)15(17)20/h3-5,11,18H,2,6-10H2,1H3,(H2,17,20)
InChIKeyURYCNQOZOSAIPD-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.75
Rot. Bonds5

About 2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide

2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide (PubChem CID 79513789) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
PubChem CID79513789
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
SMILESCCCN1CCC(Nc2cccc(F)c2C(N)=S)CC1
InChIInChI=1S/C15H22FN3S/c1-2-8-19-9-6-11(7-10-19)18-13-5-3-4-12(16)14(13)15(17)20/h3-5,11,18H,2,6-10H2,1H3,(H2,17,20)
InChIKeyURYCNQOZOSAIPD-UHFFFAOYSA-N
XLogP2.75
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide
CID 79513531
5-fluoro-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 63674899
N-(3-fluoro-2-methylphenyl)-1-propylazepan-4-amine
CID 65073245
N-(2-bromo-6-fluorophenyl)-1-propylpiperidin-4-amine
CID 107598285
2-[2-[(1-propylpiperidin-4-yl)amino]phenyl]acetamide
CID 43738460
5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114891528
2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide
CID 83036685
2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114881973
N-(4-chloro-2-fluorophenyl)-1-propylpiperidin-4-amine
CID 43716478
4-[4-(2-fluoroanilino)piperidin-1-yl]butan-1-ol
CID 111496659
2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide
CID 79520259
2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide
CID 79520182

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide (CID 79513789) is 2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide is CCCN1CCC(Nc2cccc(F)c2C(N)=S)CC1.
What is the InChIKey of 2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide?
The InChIKey is URYCNQOZOSAIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-2-8-19-9-6-11(7-10-19)18-13-5-3-4-12(16)14(13)15(17)20/h3-5,11,18H,2,6-10H2,1H3,(H2,17,20).
What are the key properties of 2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide?
2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide has a molecular weight of 295.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 79513789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).