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

C27H26F3N7O2S — CID 172930218

IUPAC1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)N/N=C/c1ccc2c(NNC(=O)c3ccc(OC(F)(F)F)cc3)nn(C)c2c1
InChIInChI=1S/C27H26F3N7O2S/c1-16(2)20-6-4-5-7-22(20)32-26(40)35-31-15-17-8-13-21-23(14-17)37(3)36-24(21)33-34-25(38)18-9-11-19(12-10-18)39-27(28,29)30/h4-16H,1-3H3,(H,33,36)(H,34,38)(H2,32,35,40)/b31-15+
InChIKeyRFHJMECXHFBLDJ-IBBHUPRXSA-N
MW569.61 g/mol
LogP5.67
Rot. Bonds8

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

1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 172930218) has the molecular formula C27H26F3N7O2S and a molecular weight of 569.61 g/mol. Its IUPAC name is 1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
PubChem CID172930218
Molecular FormulaC27H26F3N7O2S
Molecular Weight569.61 g/mol
Exact Mass569.18
IUPAC Name1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)N/N=C/c1ccc2c(NNC(=O)c3ccc(OC(F)(F)F)cc3)nn(C)c2c1
InChIInChI=1S/C27H26F3N7O2S/c1-16(2)20-6-4-5-7-22(20)32-26(40)35-31-15-17-8-13-21-23(14-17)37(3)36-24(21)33-34-25(38)18-9-11-19(12-10-18)39-27(28,29)30/h4-16H,1-3H3,(H,33,36)(H,34,38)(H2,32,35,40)/b31-15+
InChIKeyRFHJMECXHFBLDJ-IBBHUPRXSA-N
XLogP5.67
TPSA104.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze 1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 142606633
1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 156901626
1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea
CID 146521514
N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 163211319
2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 162752984
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-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
CID 121389123
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958406
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-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide
CID 135345807

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea (CID 172930218) is 1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)N/N=C/c1ccc2c(NNC(=O)c3ccc(OC(F)(F)F)cc3)nn(C)c2c1.
What is the InChIKey of 1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is RFHJMECXHFBLDJ-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H26F3N7O2S/c1-16(2)20-6-4-5-7-22(20)32-26(40)35-31-15-17-8-13-21-23(14-17)37(3)36-24(21)33-34-25(38)18-9-11-19(12-10-18)39-27(28,29)30/h4-16H,1-3H3,(H,33,36)(H,34,38)(H2,32,35,40)/b31-15+.
What are the key properties of 1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?
1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 569.61 g/mol, XLogP of 5.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 172930218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).