1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea

C17H18F3N5S — CID 152939127

IUPAC1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea
SMILESFC(F)(F)c1cccc(N2CCC(NC(=S)Nc3cccnc3)CC2)n1
InChIInChI=1S/C17H18F3N5S/c18-17(19,20)14-4-1-5-15(24-14)25-9-6-12(7-10-25)22-16(26)23-13-3-2-8-21-11-13/h1-5,8,11-12H,6-7,9-10H2,(H2,22,23,26)
InChIKeyUMLPWAPRKRKOFN-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.45
Rot. Bonds3

About 1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea

1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea (PubChem CID 152939127) has the molecular formula C17H18F3N5S and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea
PubChem CID152939127
Molecular FormulaC17H18F3N5S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea
SMILESFC(F)(F)c1cccc(N2CCC(NC(=S)Nc3cccnc3)CC2)n1
InChIInChI=1S/C17H18F3N5S/c18-17(19,20)14-4-1-5-15(24-14)25-9-6-12(7-10-25)22-16(26)23-13-3-2-8-21-11-13/h1-5,8,11-12H,6-7,9-10H2,(H2,22,23,26)
InChIKeyUMLPWAPRKRKOFN-UHFFFAOYSA-N
XLogP3.45
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
N-(2-pyridinyl)-N'-(3-pyridinyl)thiourea
CID 2766576
N-(4,6-dimethyl-2-pyridinyl)-4-(4-pyridinyl)-1-piperazinecarbothioamide
CID 49853203
N-(pyridin-2-yl)pyridine-2-carbothioamide
CID 750538
N-(4-methylpyridin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4566836
Nct-502
CID 49853368
4-amino-1-[[6-(2-piperidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56669090
N-phenyl-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine
CID 1478450
N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-2-carboximidamide
CID 56971262
6-(3-piperazin-4-ium-1-ylphenyl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine
CID 72200762
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 145960008
N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 895726

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea?
The IUPAC name of 1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea (CID 152939127) is 1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea.
What is the SMILES notation for 1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea?
The canonical SMILES for 1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea is FC(F)(F)c1cccc(N2CCC(NC(=S)Nc3cccnc3)CC2)n1.
What is the InChIKey of 1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea?
The InChIKey is UMLPWAPRKRKOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5S/c18-17(19,20)14-4-1-5-15(24-14)25-9-6-12(7-10-25)22-16(26)23-13-3-2-8-21-11-13/h1-5,8,11-12H,6-7,9-10H2,(H2,22,23,26).
What are the key properties of 1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea?
1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea has a molecular weight of 381.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea is sourced from PubChem (CID 152939127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).