1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C25H21F3N6OS — CID 88590383

IUPAC1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESCC(NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1
InChIInChI=1S/C25H21F3N6OS/c1-17(19-5-3-2-4-6-19)31-24(36)32-30-15-18-7-9-20(10-8-18)23-29-16-34(33-23)21-11-13-22(14-12-21)35-25(26,27)28/h2-17H,1H3,(H2,31,32,36)/b30-15+
InChIKeyCSQPEUSGSCVJOI-FJEPWZHXSA-N
MW510.55 g/mol
LogP5.39
Rot. Bonds7

About 1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 88590383) has the molecular formula C25H21F3N6OS and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
PubChem CID88590383
Molecular FormulaC25H21F3N6OS
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC Name1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESCC(NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1
InChIInChI=1S/C25H21F3N6OS/c1-17(19-5-3-2-4-6-19)31-24(36)32-30-15-18-7-9-20(10-8-18)23-29-16-34(33-23)21-11-13-22(14-12-21)35-25(26,27)28/h2-17H,1H3,(H2,31,32,36)/b30-15+
InChIKeyCSQPEUSGSCVJOI-FJEPWZHXSA-N
XLogP5.39
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590387
1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123306311
1-(2-tert-butylphenyl)-3-[(Z)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 154043286
1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123636131
1-(4-methoxy-2,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590350
1-(4-methoxy-2,6-dimethylphenyl)-3-[(Z)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 86668721
1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethyl-3-pyridinyl)thiourea
CID 88590340
1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123779627
1-(2,6-dimethyl-4-methylsulfanylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590335
1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590283
1-(2,6-dichloro-4-methoxyphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123727064
1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123565567

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 88590383) is 1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is CC(NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1.
What is the InChIKey of 1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The InChIKey is CSQPEUSGSCVJOI-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H21F3N6OS/c1-17(19-5-3-2-4-6-19)31-24(36)32-30-15-18-7-9-20(10-8-18)23-29-16-34(33-23)21-11-13-22(14-12-21)35-25(26,27)28/h2-17H,1H3,(H2,31,32,36)/b30-15+.
What are the key properties of 1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 510.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 88590383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).