methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate

C14H18N2O3S — CID 2240785

IUPACmethyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1c(C)cccc1C
InChIInChI=1S/C14H18N2O3S/c1-9-5-4-6-10(2)13(9)16-14(20)15-11(17)7-8-12(18)19-3/h4-6H,7-8H2,1-3H3,(H2,15,16,17,20)
InChIKeyRCMODDLSPYATNM-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.07
Rot. Bonds4

About methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate

methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 2240785) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID2240785
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Namemethyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1c(C)cccc1C
InChIInChI=1S/C14H18N2O3S/c1-9-5-4-6-10(2)13(9)16-14(20)15-11(17)7-8-12(18)19-3/h4-6H,7-8H2,1-3H3,(H2,15,16,17,20)
InChIKeyRCMODDLSPYATNM-UHFFFAOYSA-N
XLogP2.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate (CID 2240785) is methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(=S)Nc1c(C)cccc1C.
What is the InChIKey of methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is RCMODDLSPYATNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9-5-4-6-10(2)13(9)16-14(20)15-11(17)7-8-12(18)19-3/h4-6H,7-8H2,1-3H3,(H2,15,16,17,20).
What are the key properties of methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 294.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 2240785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).