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

C23H23F3N6OS — CID 123565567

IUPAC1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESFC(F)(F)Oc1ccc(-n2cnc(-c3ccc(C=NNC(=S)NC4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C23H23F3N6OS/c24-23(25,26)33-20-12-10-19(11-13-20)32-15-27-21(31-32)17-8-6-16(7-9-17)14-28-30-22(34)29-18-4-2-1-3-5-18/h6-15,18H,1-5H2,(H2,29,30,34)
InChIKeyFKLXUGMOEQPZHF-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.96
Rot. Bonds6

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

1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 123565567) has the molecular formula C23H23F3N6OS and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
PubChem CID123565567
Molecular FormulaC23H23F3N6OS
Molecular Weight488.54 g/mol
Exact Mass488.16
IUPAC Name1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESFC(F)(F)Oc1ccc(-n2cnc(-c3ccc(C=NNC(=S)NC4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C23H23F3N6OS/c24-23(25,26)33-20-12-10-19(11-13-20)32-15-27-21(31-32)17-8-6-16(7-9-17)14-28-30-22(34)29-18-4-2-1-3-5-18/h6-15,18H,1-5H2,(H2,29,30,34)
InChIKeyFKLXUGMOEQPZHF-UHFFFAOYSA-N
XLogP4.96
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.96
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-[3-(dimethylamino)propyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590259
1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590283
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-tert-butylphenyl)-3-[(Z)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 154043286
1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123779627
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-(2,6-dimethyl-4-methylsulfanylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590335
1-(2,6-dichloro-4-methoxyphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123727064
1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590338

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 123565567) is 1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is FC(F)(F)Oc1ccc(-n2cnc(-c3ccc(C=NNC(=S)NC4CCCCC4)cc3)n2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The InChIKey is FKLXUGMOEQPZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6OS/c24-23(25,26)33-20-12-10-19(11-13-20)32-15-27-21(31-32)17-8-6-16(7-9-17)14-28-30-22(34)29-18-4-2-1-3-5-18/h6-15,18H,1-5H2,(H2,29,30,34).
What are the key properties of 1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 488.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 123565567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).