3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate

C21H23ClN2O3S — CID 4934701

IUPAC3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C21H23ClN2O3S/c1-15-17(22)10-5-11-18(15)23-21(28)24-19(25)12-13-20(26)27-14-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11H,6,9,12-14H2,1H3,(H2,23,24,25,28)
InChIKeyZQWXIBFNGGLAQR-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.42
Rot. Bonds8

About 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4934701) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4934701
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C21H23ClN2O3S/c1-15-17(22)10-5-11-18(15)23-21(28)24-19(25)12-13-20(26)27-14-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11H,6,9,12-14H2,1H3,(H2,23,24,25,28)
InChIKeyZQWXIBFNGGLAQR-UHFFFAOYSA-N
XLogP4.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate
CID 46761592
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17186834
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188878
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502643

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate (CID 4934701) is 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate is Cc1c(Cl)cccc1NC(=S)NC(=O)CCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is ZQWXIBFNGGLAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-15-17(22)10-5-11-18(15)23-21(28)24-19(25)12-13-20(26)27-14-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11H,6,9,12-14H2,1H3,(H2,23,24,25,28).
What are the key properties of 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 418.95 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4934701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).