1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C26H22F4N6OS — CID 123636131

IUPAC1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESCC(C)c1ccc(F)cc1NC(=S)NN=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H22F4N6OS/c1-16(2)22-12-7-19(27)13-23(22)33-25(38)34-32-14-17-3-5-18(6-4-17)24-31-15-36(35-24)20-8-10-21(11-9-20)37-26(28,29)30/h3-16H,1-2H3,(H2,33,34,38)
InChIKeyLMYVZFXDOVPOTH-UHFFFAOYSA-N
MW542.56 g/mol
LogP6.42
Rot. Bonds7

About 1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 123636131) has the molecular formula C26H22F4N6OS and a molecular weight of 542.56 g/mol. Its IUPAC name is 1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
PubChem CID123636131
Molecular FormulaC26H22F4N6OS
Molecular Weight542.56 g/mol
Exact Mass542.15
IUPAC Name1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESCC(C)c1ccc(F)cc1NC(=S)NN=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H22F4N6OS/c1-16(2)22-12-7-19(27)13-23(22)33-25(38)34-32-14-17-3-5-18(6-4-17)24-31-15-36(35-24)20-8-10-21(11-9-20)37-26(28,29)30/h3-16H,1-2H3,(H2,33,34,38)
InChIKeyLMYVZFXDOVPOTH-UHFFFAOYSA-N
XLogP6.42
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 56.42
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-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123306311
1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590283
1-(2-tert-butylphenyl)-3-[(Z)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 154043286
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-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590383
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-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590338
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-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123328158
1-(2,6-dichloro-4-methoxyphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123727064

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 123636131) is 1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is CC(C)c1ccc(F)cc1NC(=S)NN=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The InChIKey is LMYVZFXDOVPOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6OS/c1-16(2)22-12-7-19(27)13-23(22)33-25(38)34-32-14-17-3-5-18(6-4-17)24-31-15-36(35-24)20-8-10-21(11-9-20)37-26(28,29)30/h3-16H,1-2H3,(H2,33,34,38).
What are the key properties of 1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 542.56 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 123636131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).