methyl 2-benzyl-3-(carbamothioylamino)propanoate

C12H16N2O2S — CID 166727769

IUPACmethyl 2-benzyl-3-(carbamothioylamino)propanoate
SMILESCOC(=O)C(CNC(N)=S)Cc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-16-11(15)10(8-14-12(13)17)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H3,13,14,17)
InChIKeyVRDBOYWEQDPLDV-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.85
Rot. Bonds5

About methyl 2-benzyl-3-(carbamothioylamino)propanoate

methyl 2-benzyl-3-(carbamothioylamino)propanoate (PubChem CID 166727769) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 2-benzyl-3-(carbamothioylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-(carbamothioylamino)propanoate
PubChem CID166727769
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-benzyl-3-(carbamothioylamino)propanoate
SMILESCOC(=O)C(CNC(N)=S)Cc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-16-11(15)10(8-14-12(13)17)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H3,13,14,17)
InChIKeyVRDBOYWEQDPLDV-UHFFFAOYSA-N
XLogP0.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
methyl 2-benzyl-4-oxobutanoate
CID 10608348
tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate
CID 167654556
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265
methyl 2-benzyl-4-methyl-5-oxohexanoate
CID 163944835
ethyl (2R)-2-benzyl-3-(methanesulfonamido)propanoate
CID 94215480
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (E)-2-benzyl-6-methylhept-4-enoate
CID 10467112
ethyl 2-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-(carbamothioylamino)propanoate?
The IUPAC name of methyl 2-benzyl-3-(carbamothioylamino)propanoate (CID 166727769) is methyl 2-benzyl-3-(carbamothioylamino)propanoate.
What is the SMILES notation for methyl 2-benzyl-3-(carbamothioylamino)propanoate?
The canonical SMILES for methyl 2-benzyl-3-(carbamothioylamino)propanoate is COC(=O)C(CNC(N)=S)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-3-(carbamothioylamino)propanoate?
The InChIKey is VRDBOYWEQDPLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-11(15)10(8-14-12(13)17)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H3,13,14,17).
What are the key properties of methyl 2-benzyl-3-(carbamothioylamino)propanoate?
methyl 2-benzyl-3-(carbamothioylamino)propanoate has a molecular weight of 252.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-(carbamothioylamino)propanoate is sourced from PubChem (CID 166727769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).