ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate

C9H12N2O2S — CID 17389114

IUPACethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1ccsc1C
InChIInChI=1S/C9H12N2O2S/c1-3-13-9(12)11-10-6-8-4-5-14-7(8)2/h4-6H,3H2,1-2H3,(H,11,12)/b10-6+
InChIKeyVKICZNCQHLQZTI-UXBLZVDNSA-N
MW212.27 g/mol
LogP2.14
Rot. Bonds3

About ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate

ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate (PubChem CID 17389114) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate
PubChem CID17389114
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Nameethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1ccsc1C
InChIInChI=1S/C9H12N2O2S/c1-3-13-9(12)11-10-6-8-4-5-14-7(8)2/h4-6H,3H2,1-2H3,(H,11,12)/b10-6+
InChIKeyVKICZNCQHLQZTI-UXBLZVDNSA-N
XLogP2.14
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamate
CID 135478857
ethyl N-[(E)-(2-methylphenyl)methylideneamino]carbamate
CID 6861612
ethyl N-[(Z)-naphthalen-1-ylmethylideneamino]carbamate
CID 5399199
ethyl N-[(3-methylphenyl)methylideneamino]carbamate
CID 2692645
N-[(E)-(2-methylthiophen-3-yl)methylideneamino]naphthalene-1-carboxamide
CID 6873692
ethyl N-[(E)-pyridin-4-ylmethylideneamino]carbamate
CID 5365476
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
ethyl N-[(E)-(2,6-difluorophenyl)methylideneamino]carbamate
CID 6902012
ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 6861608
5-bromo-N-[(2-methylthiophen-3-yl)methylideneamino]furan-2-carboxamide
CID 3788179
2-[2-[(Z)-(ethoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7612645

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate (CID 17389114) is ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate is CCOC(=O)N/N=C/c1ccsc1C.
What is the InChIKey of ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate?
The InChIKey is VKICZNCQHLQZTI-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-3-13-9(12)11-10-6-8-4-5-14-7(8)2/h4-6H,3H2,1-2H3,(H,11,12)/b10-6+.
What are the key properties of ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate?
ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate has a molecular weight of 212.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate is sourced from PubChem (CID 17389114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).