ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate

C12H16N2O3S — CID 43303038

IUPACethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1ccc(N)cc1C
InChIInChI=1S/C12H16N2O3S/c1-3-17-12(16)14-11(15)7-18-10-5-4-9(13)6-8(10)2/h4-6H,3,7,13H2,1-2H3,(H,14,15,16)
InChIKeyJKELSVINMHCBBC-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.94
Rot. Bonds4

About ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate

ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate (PubChem CID 43303038) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate
PubChem CID43303038
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1ccc(N)cc1C
InChIInChI=1S/C12H16N2O3S/c1-3-17-12(16)14-11(15)7-18-10-5-4-9(13)6-8(10)2/h4-6H,3,7,13H2,1-2H3,(H,14,15,16)
InChIKeyJKELSVINMHCBBC-UHFFFAOYSA-N
XLogP1.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-acetyl-2-(4-amino-2-methylphenyl)sulfanylacetohydrazide
CID 43302863
2-(4-amino-2-methylphenyl)sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
CID 43303107
ethyl N-[2-(2,4-difluorophenyl)sulfanylacetyl]carbamate
CID 8837223
N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]furan-2-carboxamide
CID 43303059
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 43303062
ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
CID 115979948
2-(4-amino-2-methylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 43302810
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
2-(4-amino-2-methylphenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 43303113
2-(4-amino-2-methylphenyl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 43303009
2-(4-amino-2-methylphenyl)sulfanyl-N-(5-chloro-2-methylphenyl)acetamide
CID 43302965
ethyl N-[2-(4-fluorophenyl)sulfanylacetyl]carbamate
CID 2635095

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate?
The IUPAC name of ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate (CID 43303038) is ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate.
What is the SMILES notation for ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate?
The canonical SMILES for ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate is CCOC(=O)NC(=O)CSc1ccc(N)cc1C.
What is the InChIKey of ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate?
The InChIKey is JKELSVINMHCBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-17-12(16)14-11(15)7-18-10-5-4-9(13)6-8(10)2/h4-6H,3,7,13H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate?
ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate has a molecular weight of 268.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate is sourced from PubChem (CID 43303038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).