ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate

C12H13ClN2O3S — CID 156824410

IUPACethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N/c1cccc(Cl)c1)SCC=O
InChIInChI=1S/C12H13ClN2O3S/c1-2-18-12(17)15-11(19-7-6-16)14-10-5-3-4-9(13)8-10/h3-6,8H,2,7H2,1H3,(H,14,15,17)
InChIKeyBUNJICMLOHNAPD-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.01
Rot. Bonds4

About ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate

ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate (PubChem CID 156824410) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
PubChem CID156824410
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Nameethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N/c1cccc(Cl)c1)SCC=O
InChIInChI=1S/C12H13ClN2O3S/c1-2-18-12(17)15-11(19-7-6-16)14-10-5-3-4-9(13)8-10/h3-6,8H,2,7H2,1H3,(H,14,15,17)
InChIKeyBUNJICMLOHNAPD-UHFFFAOYSA-N
XLogP3.01
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824318
ethyl N-[N-(2-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824446
ethyl N-[N-(2-bromophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824409
ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824387
ethyl 2-(3-chlorophenyl)imino-2-thiophen-2-ylacetate
CID 13255860
ethyl N-[(3-chlorobenzoyl)amino]carbamate
CID 7979102
methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 46900288
ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate
CID 141485768
ethyl N-[2-(2,4-dichlorophenoxy)acetyl]carbamate
CID 2628002
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
ethyl N-[4-chloro-2-(3-chloroanilino)phenyl]carbamate
CID 12930188

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate (CID 156824410) is ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate is CCOC(=O)N/C(=N/c1cccc(Cl)c1)SCC=O.
What is the InChIKey of ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
The InChIKey is BUNJICMLOHNAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-2-18-12(17)15-11(19-7-6-16)14-10-5-3-4-9(13)8-10/h3-6,8H,2,7H2,1H3,(H,14,15,17).
What are the key properties of ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate has a molecular weight of 300.77 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate is sourced from PubChem (CID 156824410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).