4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide

C14H20FN3S — CID 115368512

IUPAC4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide
SMILESCC1CC(Nc2ccc(C(N)=S)c(F)c2)CCN1C
InChIInChI=1S/C14H20FN3S/c1-9-7-11(5-6-18(9)2)17-10-3-4-12(14(16)19)13(15)8-10/h3-4,8-9,11,17H,5-7H2,1-2H3,(H2,16,19)
InChIKeyIIZNQJWKWZCZSJ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.35
Rot. Bonds3

About 4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide

4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide (PubChem CID 115368512) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide
PubChem CID115368512
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide
SMILESCC1CC(Nc2ccc(C(N)=S)c(F)c2)CCN1C
InChIInChI=1S/C14H20FN3S/c1-9-7-11(5-6-18(9)2)17-10-3-4-12(14(16)19)13(15)8-10/h3-4,8-9,11,17H,5-7H2,1-2H3,(H2,16,19)
InChIKeyIIZNQJWKWZCZSJ-UHFFFAOYSA-N
XLogP2.35
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.35
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-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 113295793
4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368386
5-[(1,2-dimethylpiperidin-4-yl)amino]-2-methylphenol
CID 107700642
4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368368
2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide
CID 115368186
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466934
4-N-(1,2-dimethylpiperidin-4-yl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002828
4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 115485504
2-bromo-4-(cyclobutylamino)benzenecarbothioamide
CID 107277725
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 55154328
1,2-dimethyl-N-(4-nitrophenyl)piperidin-4-amine
CID 79033555

Frequently Asked Questions

What is the IUPAC name of 4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide (CID 115368512) is 4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide is CC1CC(Nc2ccc(C(N)=S)c(F)c2)CCN1C.
What is the InChIKey of 4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide?
The InChIKey is IIZNQJWKWZCZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-9-7-11(5-6-18(9)2)17-10-3-4-12(14(16)19)13(15)8-10/h3-4,8-9,11,17H,5-7H2,1-2H3,(H2,16,19).
What are the key properties of 4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide?
4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide has a molecular weight of 281.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115368512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).