N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide

C19H22N4O2S — CID 4527522

IUPACN-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C19H22N4O2S/c1-13-8-9-14(2)16(12-13)21-17(24)10-11-18(25)22-23-19(26)20-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,25)(H2,20,23,26)
InChIKeyLCKYBHFSXFDROU-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.04
Rot. Bonds5

About N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide

N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide (PubChem CID 4527522) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide
PubChem CID4527522
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC NameN-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C19H22N4O2S/c1-13-8-9-14(2)16(12-13)21-17(24)10-11-18(25)22-23-19(26)20-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,25)(H2,20,23,26)
InChIKeyLCKYBHFSXFDROU-UHFFFAOYSA-N
XLogP3.04
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2,5-Dimethylanilino)acetyl]amino]-3-phenylthiourea
CID 3131946
4-[2-(anilinocarbonothioyl)hydrazino]-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 3140676
N-{[(2-ethylphenyl)amino]carbonylamino}-3-phenylpropanamide
CID 24818633
N-{[(2,5-dimethylphenyl)amino]carbonylamino}-3-phenylpropanamide
CID 24818638
N-{[N-(3-methylphenyl)carbamoyl]amino}-3-phenylpropanamide
CID 24818639
N-(3-methylphenyl)-2-{[2-(4-methylphenyl)cyclopropyl]carbonyl}hydrazinecarbothioamide
CID 4464785
N-phenyl-2-(4-toluidinocarbothioyl)hydrazinecarboxamide
CID 668308
1-[[2-(3-Methylanilino)-1-oxoethyl]amino]-3-phenylthiourea
CID 788634
4-[2-(anilinocarbothioyl)hydrazino]-N-benzyl-4-oxobutanamide
CID 1581763
N-(2-chlorophenyl)-4-oxo-4-(2-{[2-(trifluoromethyl)phenyl]carbamothioyl}hydrazinyl)butanamide
CID 2204748
4-[[(2,4-difluoroanilino)-sulfanylidenemethyl]hydrazo]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 2211231
N-(4-fluorophenyl)-2-(3-phenylpropanoyl)hydrazinecarbothioamide
CID 730482

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide (CID 4527522) is N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide is Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)Nc2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide?
The InChIKey is LCKYBHFSXFDROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-13-8-9-14(2)16(12-13)21-17(24)10-11-18(25)22-23-19(26)20-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,25)(H2,20,23,26).
What are the key properties of N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide?
N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide has a molecular weight of 370.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanamide is sourced from PubChem (CID 4527522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).