N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide

C13H17FN2S — CID 681249

IUPACN-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C13H17FN2S/c1-10-6-8-16(9-7-10)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)
InChIKeyCSJXZIYTOPXCEY-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.25
Rot. Bonds1

About N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide

N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide (PubChem CID 681249) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide
PubChem CID681249
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC NameN-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C13H17FN2S/c1-10-6-8-16(9-7-10)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)
InChIKeyCSJXZIYTOPXCEY-UHFFFAOYSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Allyl-3-phenyl-2-thiourea
CID 1549745
1-Methyl-3-phenylthiourea
CID 698294
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Methiuron
CID 3034319
Thiourea, N-ethyl-N-phenyl-
CID 825369
4,5,6-trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
CID 768560
1-Phenyl-3-propyl-2-thiourea
CID 2760408
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
3-Butyl-1-phenylthiourea
CID 3034183
3,4-Dihydro-4,4,6-trimethyl-1-(4-methylphenyl)-2(1H)-pyrimidinethione
CID 704292
3,4-Dihydro-4,4,6-trimethyl-1-(3-methylphenyl)-2(1H)-pyrimidinethione
CID 748441
N-phenylpiperidine-1-carbothioamide
CID 698365

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide (CID 681249) is N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide is CC1CCN(C(=S)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide?
The InChIKey is CSJXZIYTOPXCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-10-6-8-16(9-7-10)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17).
What are the key properties of N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide?
N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide has a molecular weight of 252.36 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 681249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).