N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide

C20H21FN4O3S — CID 5088528

IUPACN-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C20H21FN4O3S/c1-12-3-8-16(13(2)11-12)22-17(26)9-10-18(27)24-25-20(29)23-19(28)14-4-6-15(21)7-5-14/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28,29)
InChIKeyPQIPHGVEXAMXDW-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.50
Rot. Bonds5

About N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide

N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide (PubChem CID 5088528) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide
PubChem CID5088528
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC NameN-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C20H21FN4O3S/c1-12-3-8-16(13(2)11-12)22-17(26)9-10-18(27)24-25-20(29)23-19(28)14-4-6-15(21)7-5-14/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28,29)
InChIKeyPQIPHGVEXAMXDW-UHFFFAOYSA-N
XLogP2.50
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.50
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

N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide
CID 5089227
4-(2-butanoylhydrazinyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 5199281
N-(2,4-dimethylphenyl)-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3505980
N-[(2,4-dimethylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099918
N-(2,4-dimethylphenyl)-4-[2-[4-(2-methoxyethoxy)benzoyl]hydrazinyl]-4-oxobutanamide
CID 17353600
4-N-(2,4-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049592
N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4561664
4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1336631
1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371958
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088862
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
4-fluoro-N-(methylcarbamothioyl)benzamide
CID 4948510

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide (CID 5088528) is N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide is Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide?
The InChIKey is PQIPHGVEXAMXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-12-3-8-16(13(2)11-12)22-17(26)9-10-18(27)24-25-20(29)23-19(28)14-4-6-15(21)7-5-14/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28,29).
What are the key properties of N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide?
N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide has a molecular weight of 416.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 5088528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).