(Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide

C20H22N4O2S2 — CID 158714696

IUPAC(Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide
SMILESCN(NC(=O)/C=C\C(N)=O)C(=S)c1ccccc1.CNC(=S)c1ccccc1
InChIInChI=1S/C12H13N3O2S.C8H9NS/c1-15(14-11(17)8-7-10(13)16)12(18)9-5-3-2-4-6-9;1-9-8(10)7-5-3-2-4-6-7/h2-8H,1H3,(H2,13,16)(H,14,17);2-6H,1H3,(H,9,10)/b8-7-;
InChIKeyIJDZCCNMXVZFPH-CFYXSCKTSA-N
MW414.56 g/mol
LogP1.95
Rot. Bonds4

About (Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide

(Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide (PubChem CID 158714696) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is (Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide.

Molecular Properties

Compound Name(Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide
PubChem CID158714696
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name(Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide
SMILESCN(NC(=O)/C=C\C(N)=O)C(=S)c1ccccc1.CNC(=S)c1ccccc1
InChIInChI=1S/C12H13N3O2S.C8H9NS/c1-15(14-11(17)8-7-10(13)16)12(18)9-5-3-2-4-6-9;1-9-8(10)7-5-3-2-4-6-7/h2-8H,1H3,(H2,13,16)(H,14,17);2-6H,1H3,(H,9,10)/b8-7-;
InChIKeyIJDZCCNMXVZFPH-CFYXSCKTSA-N
XLogP1.95
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide?
The IUPAC name of (Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide (CID 158714696) is (Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide.
What is the SMILES notation for (Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide?
The canonical SMILES for (Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide is CN(NC(=O)/C=C\C(N)=O)C(=S)c1ccccc1.CNC(=S)c1ccccc1.
What is the InChIKey of (Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide?
The InChIKey is IJDZCCNMXVZFPH-CFYXSCKTSA-N. The full InChI is InChI=1S/C12H13N3O2S.C8H9NS/c1-15(14-11(17)8-7-10(13)16)12(18)9-5-3-2-4-6-9;1-9-8(10)7-5-3-2-4-6-7/h2-8H,1H3,(H2,13,16)(H,14,17);2-6H,1H3,(H,9,10)/b8-7-;.
What are the key properties of (Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide?
(Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide has a molecular weight of 414.56 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-4-oxobut-2-enamide;N-methylbenzenecarbothioamide is sourced from PubChem (CID 158714696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).