4-isothiocyanatobenzohydrazide

C8H7N3OS — CID 119085810

IUPAC4-isothiocyanatobenzohydrazide
SMILESNNC(=O)c1ccc(N=C=S)cc1
InChIInChI=1S/C8H7N3OS/c9-11-8(12)6-1-3-7(4-2-6)10-5-13/h1-4H,9H2,(H,11,12)
InChIKeyRSYWJQRBIQOBLM-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.02
Rot. Bonds2

About 4-isothiocyanatobenzohydrazide

4-isothiocyanatobenzohydrazide (PubChem CID 119085810) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 4-isothiocyanatobenzohydrazide.

Molecular Properties

Compound Name4-isothiocyanatobenzohydrazide
PubChem CID119085810
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name4-isothiocyanatobenzohydrazide
SMILESNNC(=O)c1ccc(N=C=S)cc1
InChIInChI=1S/C8H7N3OS/c9-11-8(12)6-1-3-7(4-2-6)10-5-13/h1-4H,9H2,(H,11,12)
InChIKeyRSYWJQRBIQOBLM-UHFFFAOYSA-N
XLogP1.02
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-isothiocyanatobenzohydrazide 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

4-Aminobenzamide
CID 76079
4-Aminobenzoic acid hydrazide
CID 21450
2'-Phenylbenzohydrazide
CID 10774
Benzoic acid, 4-nitro-, hydrazide
CID 3693744
4-(Diethylamino)benzohydrazide
CID 2063864
p-(Dimethylamino)benzohydrazide
CID 88019
m-Aminobenzohydrazide
CID 84178
1-(4-Isothiocyanatophenyl)ethan-1-one
CID 242779
4-(3,3-Dimethyl-1-triazen-1-yl)benzamide
CID 93163
3,4-Diaminobenzhydrazide
CID 4530104
Benzoic acid N''-p-tolyl-hydrazide
CID 4226790
Benzoic acid, 4-nitro-, 2-(aminothioxomethyl)hydrazide
CID 3751882

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatobenzohydrazide?
The IUPAC name of 4-isothiocyanatobenzohydrazide (CID 119085810) is 4-isothiocyanatobenzohydrazide.
What is the SMILES notation for 4-isothiocyanatobenzohydrazide?
The canonical SMILES for 4-isothiocyanatobenzohydrazide is NNC(=O)c1ccc(N=C=S)cc1.
What is the InChIKey of 4-isothiocyanatobenzohydrazide?
The InChIKey is RSYWJQRBIQOBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c9-11-8(12)6-1-3-7(4-2-6)10-5-13/h1-4H,9H2,(H,11,12).
What are the key properties of 4-isothiocyanatobenzohydrazide?
4-isothiocyanatobenzohydrazide has a molecular weight of 193.23 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobenzohydrazide is sourced from PubChem (CID 119085810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).