1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea

C27H25F3N6OS — CID 142606633

IUPAC1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)N/N=C/c1ccc2c(/C=N/c3ccc(OC(F)(F)F)cc3)nn(C)c2c1
InChIInChI=1S/C27H25F3N6OS/c1-17(2)21-6-4-5-7-23(21)33-26(38)34-32-15-18-8-13-22-24(35-36(3)25(22)14-18)16-31-19-9-11-20(12-10-19)37-27(28,29)30/h4-17H,1-3H3,(H2,33,34,38)/b31-16+,32-15+
InChIKeyIOCFSBRLWULURG-VLHQDKFASA-N
MW538.60 g/mol
LogP6.67
Rot. Bonds7

About 1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea

1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 142606633) has the molecular formula C27H25F3N6OS and a molecular weight of 538.60 g/mol. Its IUPAC name is 1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
PubChem CID142606633
Molecular FormulaC27H25F3N6OS
Molecular Weight538.60 g/mol
Exact Mass538.18
IUPAC Name1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)N/N=C/c1ccc2c(/C=N/c3ccc(OC(F)(F)F)cc3)nn(C)c2c1
InChIInChI=1S/C27H25F3N6OS/c1-17(2)21-6-4-5-7-23(21)33-26(38)34-32-15-18-8-13-22-24(35-36(3)25(22)14-18)16-31-19-9-11-20(12-10-19)37-27(28,29)30/h4-17H,1-3H3,(H2,33,34,38)/b31-16+,32-15+
InChIKeyIOCFSBRLWULURG-VLHQDKFASA-N
XLogP6.67
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.67
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-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
CID 142438369
1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 172930218
1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea
CID 146521514
1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 156901626
1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123636131
ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
CID 144775050
1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea
CID 121484707
1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
CID 121389123
1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 163204492
1-[(E)-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyridazin-3-yl]oxypropylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 135122650
1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
CID 86763359
1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123419318

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea (CID 142606633) is 1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)N/N=C/c1ccc2c(/C=N/c3ccc(OC(F)(F)F)cc3)nn(C)c2c1.
What is the InChIKey of 1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is IOCFSBRLWULURG-VLHQDKFASA-N. The full InChI is InChI=1S/C27H25F3N6OS/c1-17(2)21-6-4-5-7-23(21)33-26(38)34-32-15-18-8-13-22-24(35-36(3)25(22)14-18)16-31-19-9-11-20(12-10-19)37-27(28,29)30/h4-17H,1-3H3,(H2,33,34,38)/b31-16+,32-15+.
What are the key properties of 1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?
1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 538.60 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 142606633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).