1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea

C17H17ClF3N5S — CID 155523807

IUPAC1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
SMILESFC(F)(F)c1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1Cl
InChIInChI=1S/C17H17ClF3N5S/c18-14-13(17(19,20)21)3-7-23-15(14)26-8-4-11(5-9-26)24-16(27)25-12-2-1-6-22-10-12/h1-3,6-7,10-11H,4-5,8-9H2,(H2,24,25,27)
InChIKeyKDFLBIXMRJQZIL-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.10
Rot. Bonds3

About 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea

1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea (PubChem CID 155523807) has the molecular formula C17H17ClF3N5S and a molecular weight of 415.87 g/mol. Its IUPAC name is 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
PubChem CID155523807
Molecular FormulaC17H17ClF3N5S
Molecular Weight415.87 g/mol
Exact Mass415.08
IUPAC Name1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
SMILESFC(F)(F)c1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1Cl
InChIInChI=1S/C17H17ClF3N5S/c18-14-13(17(19,20)21)3-7-23-15(14)26-8-4-11(5-9-26)24-16(27)25-12-2-1-6-22-10-12/h1-3,6-7,10-11H,4-5,8-9H2,(H2,24,25,27)
InChIKeyKDFLBIXMRJQZIL-UHFFFAOYSA-N
XLogP4.10
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 159407189
1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 146928698
1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 147859552
1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea
CID 148877476
1-[1-(3-chloro-4-cyclohexyloxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylurea
CID 164950692
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 134813658
1-N-[1-[3-chloro-4-(4-fluoro-2-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-1-N'-pyridin-3-ylethene-1,1-diamine
CID 166663592
1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 164950691
1-[1-[3-chloro-4-(4-chloro-3-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 165040043
1-[1-[3-chloro-4-(4-methoxy-2-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 164950694
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 155541966
N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyridine-3-carboxamide
CID 175650470

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea (CID 155523807) is 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea is FC(F)(F)c1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1Cl.
What is the InChIKey of 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?
The InChIKey is KDFLBIXMRJQZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5S/c18-14-13(17(19,20)21)3-7-23-15(14)26-8-4-11(5-9-26)24-16(27)25-12-2-1-6-22-10-12/h1-3,6-7,10-11H,4-5,8-9H2,(H2,24,25,27).
What are the key properties of 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?
1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea has a molecular weight of 415.87 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 155523807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).