1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide

C27H25F3N6O2S — CID 142438369

IUPAC1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
SMILESCC(C)c1ccccc1NC(=S)NN=Cc1ccc2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)nn(C)c2c1
InChIInChI=1S/C27H25F3N6O2S/c1-16(2)20-6-4-5-7-22(20)33-26(39)34-31-15-17-8-13-21-23(14-17)36(3)35-24(21)25(37)32-18-9-11-19(12-10-18)38-27(28,29)30/h4-16H,1-3H3,(H,32,37)(H2,33,34,39)
InChIKeyKVTKLHSERVKEOV-UHFFFAOYSA-N
MW554.60 g/mol
LogP6.17
Rot. Bonds7

About 1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide

1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide (PubChem CID 142438369) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is 1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
PubChem CID142438369
Molecular FormulaC27H25F3N6O2S
Molecular Weight554.60 g/mol
Exact Mass554.17
IUPAC Name1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
SMILESCC(C)c1ccccc1NC(=S)NN=Cc1ccc2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)nn(C)c2c1
InChIInChI=1S/C27H25F3N6O2S/c1-16(2)20-6-4-5-7-22(20)33-26(39)34-31-15-17-8-13-21-23(14-17)36(3)35-24(21)25(37)32-18-9-11-19(12-10-18)38-27(28,29)30/h4-16H,1-3H3,(H,32,37)(H2,33,34,39)
InChIKeyKVTKLHSERVKEOV-UHFFFAOYSA-N
XLogP6.17
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.17
H-Bond Donors ≤ 53
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-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 172930218
1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 142606633
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-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoyl]indazole-6-carboxylic acid
CID 135345841
2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 162752984
N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 163211319
ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
CID 144775050
4-fluoro-6-formyl-1-methyl-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
CID 135345831
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-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
CID 121389123
1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71488153

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide?
The IUPAC name of 1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide (CID 142438369) is 1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide?
The canonical SMILES for 1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide is CC(C)c1ccccc1NC(=S)NN=Cc1ccc2c(C(=O)Nc3ccc(OC(F)(F)F)cc3)nn(C)c2c1.
What is the InChIKey of 1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide?
The InChIKey is KVTKLHSERVKEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c1-16(2)20-6-4-5-7-22(20)33-26(39)34-31-15-17-8-13-21-23(14-17)36(3)35-24(21)25(37)32-18-9-11-19(12-10-18)38-27(28,29)30/h4-16H,1-3H3,(H,32,37)(H2,33,34,39).
What are the key properties of 1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide?
1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide has a molecular weight of 554.60 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 142438369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).