methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

C25H24N4O4S — CID 4942197

IUPACmethyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C25H24N4O4S/c1-33-23(31)16-15-22(30)29-25(34)28-21-10-6-5-9-20(21)24(32)27-19-13-11-18(12-14-19)26-17-7-3-2-4-8-17/h2-14,26H,15-16H2,1H3,(H,27,32)(H2,28,29,30,34)
InChIKeySAAIKVAGJDFGBU-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.45
Rot. Bonds8

About methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 4942197) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID4942197
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Namemethyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C25H24N4O4S/c1-33-23(31)16-15-22(30)29-25(34)28-21-10-6-5-9-20(21)24(32)27-19-13-11-18(12-14-19)26-17-7-3-2-4-8-17/h2-14,26H,15-16H2,1H3,(H,27,32)(H2,28,29,30,34)
InChIKeySAAIKVAGJDFGBU-UHFFFAOYSA-N
XLogP4.45
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide
CID 4942201
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-[(4-anilinophenyl)carbamothioyl]butanamide
CID 916622
2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17338904
2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 5118088
N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4942159
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17112990
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
2-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 4632520

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (CID 4942197) is methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is SAAIKVAGJDFGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-33-23(31)16-15-22(30)29-25(34)28-21-10-6-5-9-20(21)24(32)27-19-13-11-18(12-14-19)26-17-7-3-2-4-8-17/h2-14,26H,15-16H2,1H3,(H,27,32)(H2,28,29,30,34).
What are the key properties of methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 476.56 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4942197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).