N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide

C20H28N4O3S — CID 4507766

IUPACN-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)C2CCCCC2)cc1C
InChIInChI=1S/C20H28N4O3S/c1-13-8-9-16(12-14(13)2)21-17(25)10-11-18(26)23-24-20(28)22-19(27)15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,21,25)(H,23,26)(H2,22,24,27,28)
InChIKeyACEJJDQNNDADHR-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.62
Rot. Bonds5

About N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide

N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide (PubChem CID 4507766) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide
PubChem CID4507766
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)C2CCCCC2)cc1C
InChIInChI=1S/C20H28N4O3S/c1-13-8-9-16(12-14(13)2)21-17(25)10-11-18(26)23-24-20(28)22-19(27)15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,21,25)(H,23,26)(H2,22,24,27,28)
InChIKeyACEJJDQNNDADHR-UHFFFAOYSA-N
XLogP2.62
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4-[2-(cyclohexylcarbamoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 4981107
2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 5130314
4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 4937162
2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 5087848
N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide
CID 17340126
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17187694
N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
CID 1015506
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507491
4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 5167547
2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4947565
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771569
N-(3,4-dimethylphenyl)-4-[2-[2-(2-methylphenyl)acetyl]hydrazinyl]-4-oxobutanamide
CID 26163627

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide (CID 4507766) is N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide is Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)C2CCCCC2)cc1C.
What is the InChIKey of N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide?
The InChIKey is ACEJJDQNNDADHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13-8-9-16(12-14(13)2)21-17(25)10-11-18(26)23-24-20(28)22-19(27)15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,21,25)(H,23,26)(H2,22,24,27,28).
What are the key properties of N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide?
N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 4507766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).