(Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide

C21H20N4O3S — CID 98558653

IUPAC(Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide
SMILESCC(=O)c1ccc(NC(=O)/C(CC(=O)/C=C\c2ccccc2)=N\NC(N)=S)cc1
InChIInChI=1S/C21H20N4O3S/c1-14(26)16-8-10-17(11-9-16)23-20(28)19(24-25-21(22)29)13-18(27)12-7-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,23,28)(H3,22,25,29)/b12-7-,24-19-
InChIKeyVAXAVVZQELEXOO-WNJKSNJESA-N
MW408.48 g/mol
LogP2.69
Rot. Bonds8

About (Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide

(Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide (PubChem CID 98558653) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide.

Molecular Properties

Compound Name(Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide
PubChem CID98558653
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide
SMILESCC(=O)c1ccc(NC(=O)/C(CC(=O)/C=C\c2ccccc2)=N\NC(N)=S)cc1
InChIInChI=1S/C21H20N4O3S/c1-14(26)16-8-10-17(11-9-16)23-20(28)19(24-25-21(22)29)13-18(27)12-7-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,23,28)(H3,22,25,29)/b12-7-,24-19-
InChIKeyVAXAVVZQELEXOO-WNJKSNJESA-N
XLogP2.69
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Related Compounds

N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide
CID 3004362
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
[(Z)-[(E)-1-(4-methylphenyl)-3-phenylprop-2-enylidene]amino]thiourea
CID 54576742
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
4-acetamido-N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 4510499
(E,2Z)-N-hydroxy-2-hydroxyimino-4-oxo-6-phenylhex-5-enamide
CID 6412150
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249
N-[(E)-[(Z)-1,3-diphenylprop-2-enylidene]amino]-4-(propanoylamino)benzamide
CID 93028204
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122724
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;1-phenylethanone
CID 160723303
(2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide
CID 95240425

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide?
The IUPAC name of (Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide (CID 98558653) is (Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide.
What is the SMILES notation for (Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide?
The canonical SMILES for (Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide is CC(=O)c1ccc(NC(=O)/C(CC(=O)/C=C\c2ccccc2)=N\NC(N)=S)cc1.
What is the InChIKey of (Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide?
The InChIKey is VAXAVVZQELEXOO-WNJKSNJESA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14(26)16-8-10-17(11-9-16)23-20(28)19(24-25-21(22)29)13-18(27)12-7-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,23,28)(H3,22,25,29)/b12-7-,24-19-.
What are the key properties of (Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide?
(Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide has a molecular weight of 408.48 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide is sourced from PubChem (CID 98558653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).