4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide

C18H18N4O3S2 — CID 5208263

IUPAC4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
SMILESO=C(C=Cc1cccs1)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C18H18N4O3S2/c23-15(19-13-5-2-1-3-6-13)10-11-17(25)21-22-18(26)20-16(24)9-8-14-7-4-12-27-14/h1-9,12H,10-11H2,(H,19,23)(H,21,25)(H2,20,22,24,26)
InChIKeyHLDVZUGPADPCMK-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.20
Rot. Bonds6

About 4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide

4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide (PubChem CID 5208263) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide.

Molecular Properties

Compound Name4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
PubChem CID5208263
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
SMILESO=C(C=Cc1cccs1)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C18H18N4O3S2/c23-15(19-13-5-2-1-3-6-13)10-11-17(25)21-22-18(26)20-16(24)9-8-14-7-4-12-27-14/h1-9,12H,10-11H2,(H,19,23)(H,21,25)(H2,20,22,24,26)
InChIKeyHLDVZUGPADPCMK-UHFFFAOYSA-N
XLogP2.20
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208268
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 922874
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208024
N-(benzenesulfonamidocarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 3370146
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4958307
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421
1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea
CID 22830769
(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6132778
N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208265
4-tert-butyl-N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 6274889
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide
CID 4543574

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide?
The IUPAC name of 4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide (CID 5208263) is 4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide.
What is the SMILES notation for 4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide?
The canonical SMILES for 4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide is O=C(C=Cc1cccs1)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1.
What is the InChIKey of 4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide?
The InChIKey is HLDVZUGPADPCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c23-15(19-13-5-2-1-3-6-13)10-11-17(25)21-22-18(26)20-16(24)9-8-14-7-4-12-27-14/h1-9,12H,10-11H2,(H,19,23)(H,21,25)(H2,20,22,24,26).
What are the key properties of 4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide?
4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide has a molecular weight of 402.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide is sourced from PubChem (CID 5208263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).