methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate

C14H20N2O3S — CID 9053736

IUPACmethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NCc1ccccc1OC
InChIInChI=1S/C14H20N2O3S/c1-18-12-7-4-3-6-11(12)10-16-14(20)15-9-5-8-13(17)19-2/h3-4,6-7H,5,8-10H2,1-2H3,(H2,15,16,20)
InChIKeyADHYRXLKVCPOQJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.61
Rot. Bonds7

About methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate

methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate (PubChem CID 9053736) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate
PubChem CID9053736
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NCc1ccccc1OC
InChIInChI=1S/C14H20N2O3S/c1-18-12-7-4-3-6-11(12)10-16-14(20)15-9-5-8-13(17)19-2/h3-4,6-7H,5,8-10H2,1-2H3,(H2,15,16,20)
InChIKeyADHYRXLKVCPOQJ-UHFFFAOYSA-N
XLogP1.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.61
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

methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate
CID 9053745
N-(3-hydroxypropyl)-N'-[(2-methoxyphenyl)methyl]oxamide
CID 44999890
N'-[(2-methoxyphenyl)methyl]-N-pentyloxamide
CID 44902500
4-[(2-methoxyphenyl)methylamino]butanamide
CID 60863188
N-(5-hydroxypentyl)-N'-[(2-methoxyphenyl)methyl]oxamide
CID 108525840
methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate
CID 9094963
2-[(2-methoxyphenyl)methylamino]ethylurea
CID 83109260
1-hexyl-3-[(2-methoxyphenyl)methyl]urea
CID 30694177
1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649551
methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate
CID 8767975
1-[(2-methoxyphenyl)methyl]-3-propylurea
CID 94828368
N'-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]oxamide
CID 43316152

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate?
The IUPAC name of methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate (CID 9053736) is methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate is COC(=O)CCCNC(=S)NCc1ccccc1OC.
What is the InChIKey of methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate?
The InChIKey is ADHYRXLKVCPOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-18-12-7-4-3-6-11(12)10-16-14(20)15-9-5-8-13(17)19-2/h3-4,6-7H,5,8-10H2,1-2H3,(H2,15,16,20).
What are the key properties of methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate?
methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate has a molecular weight of 296.39 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate is sourced from PubChem (CID 9053736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).