1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea

C15H12N6O2S — CID 5474897

IUPAC1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(/C=N\NC(=S)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C15H12N6O2S/c22-21(23)13-5-1-10(2-6-13)8-16-20-15(24)18-12-4-3-11-9-17-19-14(11)7-12/h1-9H,(H,17,19)(H2,18,20,24)/b16-8-
InChIKeyRLBYZJQCCHFAJI-PXNMLYILSA-N
MW340.37 g/mol
LogP2.79
Rot. Bonds4

About 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea

1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea (PubChem CID 5474897) has the molecular formula C15H12N6O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
PubChem CID5474897
Molecular FormulaC15H12N6O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(/C=N\NC(=S)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C15H12N6O2S/c22-21(23)13-5-1-10(2-6-13)8-16-20-15(24)18-12-4-3-11-9-17-19-14(11)7-12/h1-9H,(H,17,19)(H2,18,20,24)/b16-8-
InChIKeyRLBYZJQCCHFAJI-PXNMLYILSA-N
XLogP2.79
TPSA108.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)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

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea (CID 5474897) is 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1ccc(/C=N\NC(=S)Nc2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
The InChIKey is RLBYZJQCCHFAJI-PXNMLYILSA-N. The full InChI is InChI=1S/C15H12N6O2S/c22-21(23)13-5-1-10(2-6-13)8-16-20-15(24)18-12-4-3-11-9-17-19-14(11)7-12/h1-9H,(H,17,19)(H2,18,20,24)/b16-8-.
What are the key properties of 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea has a molecular weight of 340.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 5474897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).