ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate

C19H20ClNO3S — CID 110188810

IUPACethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=S)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c1-3-23-18(22)12-21(2)19(25)15-9-10-17(16(20)11-15)24-13-14-7-5-4-6-8-14/h4-11H,3,12-13H2,1-2H3
InChIKeyDIEXYIPBSFRHOC-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.09
Rot. Bonds7

About ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate

ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate (PubChem CID 110188810) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate
PubChem CID110188810
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Nameethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=S)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c1-3-23-18(22)12-21(2)19(25)15-9-10-17(16(20)11-15)24-13-14-7-5-4-6-8-14/h4-11H,3,12-13H2,1-2H3
InChIKeyDIEXYIPBSFRHOC-UHFFFAOYSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
3-amino-1-(3-chloro-4-phenylmethoxyphenyl)propan-1-one
CID 117468024
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
(3-chloro-4-phenylmethoxyphenyl)-cyclopropylmethanone
CID 82550709
ethyl 2-[methyl-(2-phenylacetyl)amino]acetate
CID 10489936
3-chloro-N'-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 76899274
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
N-(2-aminoethyl)-3-chloro-N-(1-phenylethyl)-4-phenylmethoxybenzamide
CID 71215029
4-[(4-carbamoylphenyl)methoxy]-3-chlorobenzoic acid
CID 60711874
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate (CID 110188810) is ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate is CCOC(=O)CN(C)C(=S)c1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate?
The InChIKey is DIEXYIPBSFRHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-3-23-18(22)12-21(2)19(25)15-9-10-17(16(20)11-15)24-13-14-7-5-4-6-8-14/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate?
ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate has a molecular weight of 377.89 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate is sourced from PubChem (CID 110188810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).