N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide

C12H14N2OS — CID 3076942

IUPACN'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide
SMILESCC(=O)C=C(C)NNC(=S)c1ccccc1
InChIInChI=1S/C12H14N2OS/c1-9(8-10(2)15)13-14-12(16)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,14,16)
InChIKeyQUYPTZNLYMYCFR-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.95
Rot. Bonds4

About N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide

N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide (PubChem CID 3076942) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide.

Molecular Properties

Compound NameN'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide
PubChem CID3076942
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC NameN'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide
SMILESCC(=O)C=C(C)NNC(=S)c1ccccc1
InChIInChI=1S/C12H14N2OS/c1-9(8-10(2)15)13-14-12(16)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,14,16)
InChIKeyQUYPTZNLYMYCFR-UHFFFAOYSA-N
XLogP1.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide 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-phenylpent-3-en-2-one
CID 594380
ethane;4-phenylpent-3-en-2-one
CID 123324566
2-amino-N'-(4-oxopent-2-en-2-yl)benzohydrazide
CID 139171185
[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium
CID 6390563
4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130
4,4-diphenylbut-3-en-2-one;ethane;propan-2-one
CID 91332557
(E)-4-(3-benzoylanilino)pent-3-en-2-one
CID 5394267
5-bromo-4-phenylpent-3-en-2-one
CID 54089835
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
gallium tris(3-oxo-1-phenylbut-1-en-1-olate)
CID 73160345
(3Z)-5-methyl-4-phenylhexa-3,5-dien-2-one
CID 145260514
4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
CID 175049722

Frequently Asked Questions

What is the IUPAC name of N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide?
The IUPAC name of N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide (CID 3076942) is N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide.
What is the SMILES notation for N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide?
The canonical SMILES for N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide is CC(=O)C=C(C)NNC(=S)c1ccccc1.
What is the InChIKey of N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide?
The InChIKey is QUYPTZNLYMYCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-9(8-10(2)15)13-14-12(16)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,14,16).
What are the key properties of N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide?
N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide has a molecular weight of 234.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide is sourced from PubChem (CID 3076942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).