1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea

C20H24F3N5OS — CID 148877476

IUPAC1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea
SMILESFC(F)(F)CCCOc1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1
InChIInChI=1S/C20H24F3N5OS/c21-20(22,23)7-2-12-29-17-4-9-25-18(13-17)28-10-5-15(6-11-28)26-19(30)27-16-3-1-8-24-14-16/h1,3-4,8-9,13-15H,2,5-7,10-12H2,(H2,26,27,30)
InChIKeyPCJWAMDRJWDUMO-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.15
Rot. Bonds7

About 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea

1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea (PubChem CID 148877476) has the molecular formula C20H24F3N5OS and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea
PubChem CID148877476
Molecular FormulaC20H24F3N5OS
Molecular Weight439.51 g/mol
Exact Mass439.17
IUPAC Name1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea
SMILESFC(F)(F)CCCOc1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1
InChIInChI=1S/C20H24F3N5OS/c21-20(22,23)7-2-12-29-17-4-9-25-18(13-17)28-10-5-15(6-11-28)26-19(30)27-16-3-1-8-24-14-16/h1,3-4,8-9,13-15H,2,5-7,10-12H2,(H2,26,27,30)
InChIKeyPCJWAMDRJWDUMO-UHFFFAOYSA-N
XLogP4.15
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 146928698
1-N-[1-[4-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]-1-N'-pyridin-3-ylethene-1,1-diamine
CID 166663553
1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 155523807
1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 159407189
1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 147859552
tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate;3-isothiocyanatopyridine;1-pyridin-3-yl-3-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]thiourea;1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-amine;hydrochloride
CID 159589873
3-(4,4,4-trifluorobutoxy)pyridine
CID 112558625
1-[1-[3-chloro-4-(3-chloro-4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[3-chloro-4-(4-chloro-3-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[3-chloro-4-(3-fluoro-4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[4-(2-fluoro-5-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[4-(4-methylphenoxy)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[4-(4-methylphenoxy)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea;1-[1-[4-(4-pentylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 158266120
1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea
CID 87726977
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 134813658
1-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidin-3-amine
CID 175146023
3-phenoxy-N-(1-pyrazin-2-ylpiperidin-4-yl)propanamide
CID 118780415

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea?
The IUPAC name of 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea (CID 148877476) is 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea.
What is the SMILES notation for 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea?
The canonical SMILES for 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea is FC(F)(F)CCCOc1ccnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c1.
What is the InChIKey of 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea?
The InChIKey is PCJWAMDRJWDUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5OS/c21-20(22,23)7-2-12-29-17-4-9-25-18(13-17)28-10-5-15(6-11-28)26-19(30)27-16-3-1-8-24-14-16/h1,3-4,8-9,13-15H,2,5-7,10-12H2,(H2,26,27,30).
What are the key properties of 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea?
1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea has a molecular weight of 439.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea is sourced from PubChem (CID 148877476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).