methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate

C14H15N3O2S — CID 43669616

IUPACmethyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C14H15N3O2S/c1-17(8-12(18)19-2)13-9-5-3-4-6-11(9)16-7-10(13)14(15)20/h3-7H,8H2,1-2H3,(H2,15,20)
InChIKeyVVECFUROGADPIL-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.48
Rot. Bonds4

About methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate

methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate (PubChem CID 43669616) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate
PubChem CID43669616
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Namemethyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C14H15N3O2S/c1-17(8-12(18)19-2)13-9-5-3-4-6-11(9)16-7-10(13)14(15)20/h3-7H,8H2,1-2H3,(H2,15,20)
InChIKeyVVECFUROGADPIL-UHFFFAOYSA-N
XLogP1.48
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)quinoline-3-carbothioamide
CID 43669612
2-[(3-carbamoylquinolin-4-yl)-methylamino]acetic acid
CID 43669305
4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide
CID 62860117
4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide
CID 43669646
4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide
CID 43669662
methyl 2-(2-carbamothioyl-N-methylanilino)acetate
CID 28602163
4-[3-aminopropyl(methyl)amino]quinoline-3-carboxamide
CID 115319371
4-[ethyl(propan-2-yl)amino]quinoline-3-carbothioamide
CID 43669634
4-[ethyl(methyl)amino]quinoline-3-carboxylic acid
CID 61340798
2-[(3-aminoquinolin-4-yl)-methylamino]-N-methylacetamide
CID 103962855
4-[ethyl(2-methylpropyl)amino]quinoline-3-carbothioamide
CID 43669643
4-[butyl(ethyl)amino]quinoline-3-carbothioamide
CID 43669583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate?
The IUPAC name of methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate (CID 43669616) is methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate is COC(=O)CN(C)c1c(C(N)=S)cnc2ccccc12.
What is the InChIKey of methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate?
The InChIKey is VVECFUROGADPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17(8-12(18)19-2)13-9-5-3-4-6-11(9)16-7-10(13)14(15)20/h3-7H,8H2,1-2H3,(H2,15,20).
What are the key properties of methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate?
methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate has a molecular weight of 289.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate is sourced from PubChem (CID 43669616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).