2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid

C13H18N2O2S — CID 102471856

IUPAC2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid
SMILESCc1ccc(CNC(=S)NCC(C)C(=O)O)cc1
InChIInChI=1S/C13H18N2O2S/c1-9-3-5-11(6-4-9)8-15-13(18)14-7-10(2)12(16)17/h3-6,10H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNWLYZFUGMCFOEM-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.68
Rot. Bonds5

About 2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid

2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid (PubChem CID 102471856) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid
PubChem CID102471856
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid
SMILESCc1ccc(CNC(=S)NCC(C)C(=O)O)cc1
InChIInChI=1S/C13H18N2O2S/c1-9-3-5-11(6-4-9)8-15-13(18)14-7-10(2)12(16)17/h3-6,10H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNWLYZFUGMCFOEM-UHFFFAOYSA-N
XLogP1.68
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
N-[(4-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 2274015
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-benzyl-3-(2-phenylpropyl)thiourea
CID 84823017
N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
CID 46762008
3-[[4-[(cyclopentanecarbonylamino)methyl]benzoyl]amino]-2-methylpropanoic acid
CID 119236774
N-[(4-methylphenyl)methyl]-N'-propan-2-yloxamide
CID 2271421

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid (CID 102471856) is 2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid is Cc1ccc(CNC(=S)NCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid?
The InChIKey is NWLYZFUGMCFOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9-3-5-11(6-4-9)8-15-13(18)14-7-10(2)12(16)17/h3-6,10H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid?
2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid has a molecular weight of 266.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 102471856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).