2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide

C14H20FN3S — CID 115368186

IUPAC2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide
SMILESCN1CCC(CNc2ccc(C(N)=S)c(F)c2)CC1
InChIInChI=1S/C14H20FN3S/c1-18-6-4-10(5-7-18)9-17-11-2-3-12(14(16)19)13(15)8-11/h2-3,8,10,17H,4-7,9H2,1H3,(H2,16,19)
InChIKeyWDTFPFPUEDPMPJ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.21
Rot. Bonds4

About 2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide

2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide (PubChem CID 115368186) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide
PubChem CID115368186
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide
SMILESCN1CCC(CNc2ccc(C(N)=S)c(F)c2)CC1
InChIInChI=1S/C14H20FN3S/c1-18-6-4-10(5-7-18)9-17-11-2-3-12(14(16)19)13(15)8-11/h2-3,8,10,17H,4-7,9H2,1H3,(H2,16,19)
InChIKeyWDTFPFPUEDPMPJ-UHFFFAOYSA-N
XLogP2.21
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.21
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-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515849
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide
CID 81276733
4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide
CID 115368354
[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea
CID 169358061
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448
4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide
CID 115368512
4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
N-[(1-methylpiperidin-4-yl)methyl]-4-methylsulfanylaniline
CID 62655952
4-tert-butyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62654126
3,5-difluoro-6-hydrazinyl-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
CID 114073108
2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 113295793

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide (CID 115368186) is 2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide is CN1CCC(CNc2ccc(C(N)=S)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is WDTFPFPUEDPMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-18-6-4-10(5-7-18)9-17-11-2-3-12(14(16)19)13(15)8-11/h2-3,8,10,17H,4-7,9H2,1H3,(H2,16,19).
What are the key properties of 2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide?
2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 281.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 115368186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).