1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea

C27H24N6OS — CID 135798596

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESCc1c(NC(=S)N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H24N6OS/c1-18-24(26(34)33(32(18)2)20-13-7-4-8-14-20)30-27(35)31-28-17-22-21-15-9-10-16-23(21)29-25(22)19-11-5-3-6-12-19/h3-17,29H,1-2H3,(H2,30,31,35)/b28-17+
InChIKeyAFXJATUNNVRBMA-OGLMXYFKSA-N
MW480.60 g/mol
LogP4.95
Rot. Bonds5

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea (PubChem CID 135798596) has the molecular formula C27H24N6OS and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
PubChem CID135798596
Molecular FormulaC27H24N6OS
Molecular Weight480.60 g/mol
Exact Mass480.17
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESCc1c(NC(=S)N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H24N6OS/c1-18-24(26(34)33(32(18)2)20-13-7-4-8-14-20)30-27(35)31-28-17-22-21-15-9-10-16-23(21)29-25(22)19-11-5-3-6-12-19/h3-17,29H,1-2H3,(H2,30,31,35)/b28-17+
InChIKeyAFXJATUNNVRBMA-OGLMXYFKSA-N
XLogP4.95
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]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-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 5451516
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 1180673
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
CID 6870089
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 1191642
1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 136746274
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135635862
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 136690200
N-(4-methylphenyl)-N'-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]oxamide
CID 135785163
ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate
CID 6220319
1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide
CID 5470417
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 6047259

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea (CID 135798596) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea is Cc1c(NC(=S)N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea?
The InChIKey is AFXJATUNNVRBMA-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H24N6OS/c1-18-24(26(34)33(32(18)2)20-13-7-4-8-14-20)30-27(35)31-28-17-22-21-15-9-10-16-23(21)29-25(22)19-11-5-3-6-12-19/h3-17,29H,1-2H3,(H2,30,31,35)/b28-17+.
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea has a molecular weight of 480.60 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 135798596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).