ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate

C13H17ClN2O2S — CID 62496013

IUPACethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate
SMILESCCOC(=O)CN(CC)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H17ClN2O2S/c1-3-16(8-11(17)18-4-2)10-7-5-6-9(14)12(10)13(15)19/h5-7H,3-4,8H2,1-2H3,(H2,15,19)
InChIKeyBZLZOUBHFWOBAG-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate

ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate (PubChem CID 62496013) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate
PubChem CID62496013
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Nameethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate
SMILESCCOC(=O)CN(CC)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H17ClN2O2S/c1-3-16(8-11(17)18-4-2)10-7-5-6-9(14)12(10)13(15)19/h5-7H,3-4,8H2,1-2H3,(H2,15,19)
InChIKeyBZLZOUBHFWOBAG-UHFFFAOYSA-N
XLogP2.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide
CID 62500932
2-(2-carbamoyl-3-chloro-N-ethylanilino)acetic acid
CID 55079550
ethyl 2-(2,6-dichloro-N-(2-ethoxy-2-oxoethyl)anilino)acetate
CID 171623851
2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide
CID 62496849
ethyl 2-(2-amino-N-ethylanilino)acetate
CID 62102481
2-[bis(2-methoxyethyl)amino]-6-chlorobenzenecarbothioamide
CID 62496660
ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
CID 107108088
ethyl 2-[(6-carbamothioyl-2-pyridinyl)-ethylamino]acetate
CID 64588452
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
ethyl 2-(2-chloro-4-cyano-N-ethylanilino)acetate
CID 63092304
2-chloro-6-(diethylamino)benzenecarboximidamide
CID 62502596
2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate?
The IUPAC name of ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate (CID 62496013) is ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate.
What is the SMILES notation for ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate?
The canonical SMILES for ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate is CCOC(=O)CN(CC)c1cccc(Cl)c1C(N)=S.
What is the InChIKey of ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate?
The InChIKey is BZLZOUBHFWOBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-3-16(8-11(17)18-4-2)10-7-5-6-9(14)12(10)13(15)19/h5-7H,3-4,8H2,1-2H3,(H2,15,19).
What are the key properties of ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate?
ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate has a molecular weight of 300.81 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate is sourced from PubChem (CID 62496013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).