methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate

C7H7ClN2O2S — CID 3254663

IUPACmethyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1ccc(Cl)s1
InChIInChI=1S/C7H7ClN2O2S/c1-12-7(11)10-9-4-5-2-3-6(8)13-5/h2-4H,1H3,(H,10,11)
InChIKeyYAWGLZHYAAFKRV-UHFFFAOYSA-N
MW218.67 g/mol
LogP2.09
Rot. Bonds2

About methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate

methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate (PubChem CID 3254663) has the molecular formula C7H7ClN2O2S and a molecular weight of 218.67 g/mol. Its IUPAC name is methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate
PubChem CID3254663
Molecular FormulaC7H7ClN2O2S
Molecular Weight218.67 g/mol
Exact Mass217.99
IUPAC Namemethyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1ccc(Cl)s1
InChIInChI=1S/C7H7ClN2O2S/c1-12-7(11)10-9-4-5-2-3-6(8)13-5/h2-4H,1H3,(H,10,11)
InChIKeyYAWGLZHYAAFKRV-UHFFFAOYSA-N
XLogP2.09
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.67
LogP ≤ 52.09
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

4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide
CID 3529233
2-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide
CID 4192848
N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-4-ethoxybenzamide
CID 6020557
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
tert-butyl N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]carbamate
CID 6391739
3-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 3660779
trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40606384
2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
CID 5434198
2-(3-bromophenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
CID 6144474
methyl N-[(3-chlorophenyl)methylideneamino]carbamate
CID 909415
N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129440735
N-[(E)-(5-chlorothiophen-2-yl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194085

Frequently Asked Questions

What is the IUPAC name of methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate (CID 3254663) is methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate is COC(=O)NN=Cc1ccc(Cl)s1.
What is the InChIKey of methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate?
The InChIKey is YAWGLZHYAAFKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2S/c1-12-7(11)10-9-4-5-2-3-6(8)13-5/h2-4H,1H3,(H,10,11).
What are the key properties of methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate?
methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate has a molecular weight of 218.67 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate is sourced from PubChem (CID 3254663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).