benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate

C24H24N2O2S — CID 135183764

IUPACbenzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
SMILESCc1ccc(NC(=S)NC(Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H24N2O2S/c1-18-12-14-21(15-13-18)25-24(29)26-22(16-19-8-4-2-5-9-19)23(27)28-17-20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H2,25,26,29)
InChIKeyHCOFZPYONFKDHQ-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.64
Rot. Bonds7

About benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate

benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate (PubChem CID 135183764) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
PubChem CID135183764
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Namebenzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
SMILESCc1ccc(NC(=S)NC(Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H24N2O2S/c1-18-12-14-21(15-13-18)25-24(29)26-22(16-19-8-4-2-5-9-19)23(27)28-17-20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H2,25,26,29)
InChIKeyHCOFZPYONFKDHQ-UHFFFAOYSA-N
XLogP4.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea
CID 139248529
(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8895454
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716233
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
CID 11724702
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate (CID 135183764) is benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate is Cc1ccc(NC(=S)NC(Cc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate?
The InChIKey is HCOFZPYONFKDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-18-12-14-21(15-13-18)25-24(29)26-22(16-19-8-4-2-5-9-19)23(27)28-17-20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H2,25,26,29).
What are the key properties of benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate?
benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate has a molecular weight of 404.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate is sourced from PubChem (CID 135183764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).