1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea

C12H9ClF3N5S — CID 2476054

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea
SMILESFC(F)(F)c1cnc(NNC(=S)Nc2cccnc2)c(Cl)c1
InChIInChI=1S/C12H9ClF3N5S/c13-9-4-7(12(14,15)16)5-18-10(9)20-21-11(22)19-8-2-1-3-17-6-8/h1-6H,(H,18,20)(H2,19,21,22)
InChIKeyLHEHXSBYOLGIHQ-UHFFFAOYSA-N
MW347.75 g/mol
LogP3.46
Rot. Bonds3

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea (PubChem CID 2476054) has the molecular formula C12H9ClF3N5S and a molecular weight of 347.75 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea
PubChem CID2476054
Molecular FormulaC12H9ClF3N5S
Molecular Weight347.75 g/mol
Exact Mass347.02
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea
SMILESFC(F)(F)c1cnc(NNC(=S)Nc2cccnc2)c(Cl)c1
InChIInChI=1S/C12H9ClF3N5S/c13-9-4-7(12(14,15)16)5-18-10(9)20-21-11(22)19-8-2-1-3-17-6-8/h1-6H,(H,18,20)(H2,19,21,22)
InChIKeyLHEHXSBYOLGIHQ-UHFFFAOYSA-N
XLogP3.46
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(4-methylpyridin-2-yl)piperazine-1-carbothioamide
CID 53257155
1-[1-[6-Chloro-4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 149556163
1-[1-[3-Chloro-4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 155523807
4-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2-hydrazinopyrido[2,3-b]pyrazin-3(4H)-one
CID 1474307
1-(2-Chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]thiourea
CID 2370102
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(3-methylphenyl)thiourea
CID 2420694
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-dimethylphenyl)thiourea
CID 2420696
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-phenylthiourea
CID 2426236
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(4-methylphenyl)thiourea
CID 2426240
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(2-methylphenyl)thiourea
CID 2426323
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea
CID 2426343
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(2,4-difluorophenyl)thiourea
CID 2426360

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea (CID 2476054) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea is FC(F)(F)c1cnc(NNC(=S)Nc2cccnc2)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea?
The InChIKey is LHEHXSBYOLGIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5S/c13-9-4-7(12(14,15)16)5-18-10(9)20-21-11(22)19-8-2-1-3-17-6-8/h1-6H,(H,18,20)(H2,19,21,22).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea has a molecular weight of 347.75 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 2476054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).