ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate

C12H16N2O3S — CID 2211509

IUPACethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)Nc1cccc(OC)c1
InChIInChI=1S/C12H16N2O3S/c1-3-17-11(15)8-13-12(18)14-9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H2,13,14,18)
InChIKeyZGCSLYHAOAXFAA-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.54
Rot. Bonds5

About ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate

ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate (PubChem CID 2211509) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
PubChem CID2211509
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)Nc1cccc(OC)c1
InChIInChI=1S/C12H16N2O3S/c1-3-17-11(15)8-13-12(18)14-9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H2,13,14,18)
InChIKeyZGCSLYHAOAXFAA-UHFFFAOYSA-N
XLogP1.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
ethyl 3-[2-[(3-methoxyphenyl)carbamoyl]hydrazinyl]-3-oxopropanoate
CID 90370606
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523970
2-(hydroxyamino)-N-(3-methoxyphenyl)acetamide
CID 12611733
ethyl N-[(3-methoxyphenyl)carbamoyl]carbamate
CID 13221153
N-[2-(3-methoxyanilino)-2-oxoethyl]pentanamide
CID 112998618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate?
The IUPAC name of ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate (CID 2211509) is ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate?
The canonical SMILES for ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate is CCOC(=O)CNC(=S)Nc1cccc(OC)c1.
What is the InChIKey of ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate?
The InChIKey is ZGCSLYHAOAXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-17-11(15)8-13-12(18)14-9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H2,13,14,18).
What are the key properties of ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate?
ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate has a molecular weight of 268.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate is sourced from PubChem (CID 2211509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).