1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea

C25H21Cl2F3N8S — CID 178078594

IUPAC1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)NNc2nc(NCc3ccc(Cl)cc3)nc(NCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C25H21Cl2F3N8S/c26-18-7-1-15(2-8-18)13-31-21-34-22(32-14-16-3-9-19(27)10-4-16)36-23(35-21)37-38-24(39)33-20-11-5-17(6-12-20)25(28,29)30/h1-12H,13-14H2,(H2,33,38,39)(H3,31,32,34,35,36,37)
InChIKeyJUGPRCQXGPTWNY-UHFFFAOYSA-N
MW593.47 g/mol
LogP6.73
Rot. Bonds9

About 1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 178078594) has the molecular formula C25H21Cl2F3N8S and a molecular weight of 593.47 g/mol. Its IUPAC name is 1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID178078594
Molecular FormulaC25H21Cl2F3N8S
Molecular Weight593.47 g/mol
Exact Mass592.09
IUPAC Name1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)NNc2nc(NCc3ccc(Cl)cc3)nc(NCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C25H21Cl2F3N8S/c26-18-7-1-15(2-8-18)13-31-21-34-22(32-14-16-3-9-19(27)10-4-16)36-23(35-21)37-38-24(39)33-20-11-5-17(6-12-20)25(28,29)30/h1-12H,13-14H2,(H2,33,38,39)(H3,31,32,34,35,36,37)
InChIKeyJUGPRCQXGPTWNY-UHFFFAOYSA-N
XLogP6.73
TPSA98.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.47
LogP ≤ 56.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_G(5)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea
CID 178078599
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
N-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 29042343
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100763318
4-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 43425410
1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
CID 18580125
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100599441
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea
CID 2745993

Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 178078594) is 1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccc(NC(=S)NNc2nc(NCc3ccc(Cl)cc3)nc(NCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JUGPRCQXGPTWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N8S/c26-18-7-1-15(2-8-18)13-31-21-34-22(32-14-16-3-9-19(27)10-4-16)36-23(35-21)37-38-24(39)33-20-11-5-17(6-12-20)25(28,29)30/h1-12H,13-14H2,(H2,33,38,39)(H3,31,32,34,35,36,37).
What are the key properties of 1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 593.47 g/mol, XLogP of 6.73, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis[(4-chlorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 178078594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).