3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

C21H21ClF3N3S — CID 22781147

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N(Cc2cccnc2)CC2CC=CCC2)c1
InChIInChI=1S/C21H21ClF3N3S/c22-18-9-8-17(21(23,24)25)11-19(18)27-20(29)28(13-15-5-2-1-3-6-15)14-16-7-4-10-26-12-16/h1-2,4,7-12,15H,3,5-6,13-14H2,(H,27,29)
InChIKeyQBQVPQASFBQVDB-UHFFFAOYSA-N
MW439.93 g/mol
LogP6.31
Rot. Bonds5

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 22781147) has the molecular formula C21H21ClF3N3S and a molecular weight of 439.93 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID22781147
Molecular FormulaC21H21ClF3N3S
Molecular Weight439.93 g/mol
Exact Mass439.11
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N(Cc2cccnc2)CC2CC=CCC2)c1
InChIInChI=1S/C21H21ClF3N3S/c22-18-9-8-17(21(23,24)25)11-19(18)27-20(29)28(13-15-5-2-1-3-6-15)14-16-7-4-10-26-12-16/h1-2,4,7-12,15H,3,5-6,13-14H2,(H,27,29)
InChIKeyQBQVPQASFBQVDB-UHFFFAOYSA-N
XLogP6.31
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.93
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4548471
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 27492585
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3258546
3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 17132518
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)oxamide
CID 86919834
N-(cyclohex-3-en-1-ylmethyl)-N-(pyridin-3-ylmethyl)quinoline-6-carboxamide
CID 42794084
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4668710
1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea
CID 17370487
1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17388204
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860825
3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17376961

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 22781147) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)N(Cc2cccnc2)CC2CC=CCC2)c1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is QBQVPQASFBQVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3S/c22-18-9-8-17(21(23,24)25)11-19(18)27-20(29)28(13-15-5-2-1-3-6-15)14-16-7-4-10-26-12-16/h1-2,4,7-12,15H,3,5-6,13-14H2,(H,27,29).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 439.93 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 22781147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).