ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate

C17H19ClN2O2S2 — CID 139842844

IUPACethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
SMILESCCOC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CSCC)s1
InChIInChI=1S/C17H19ClN2O2S2/c1-3-22-17(21)20-19-16(12-5-7-13(18)8-6-12)15-10-9-14(24-15)11-23-4-2/h5-10H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyYZIVNTJOXPRABJ-UHFFFAOYSA-N
MW382.94 g/mol
LogP5.15
Rot. Bonds7

About ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate

ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate (PubChem CID 139842844) has the molecular formula C17H19ClN2O2S2 and a molecular weight of 382.94 g/mol. Its IUPAC name is ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
PubChem CID139842844
Molecular FormulaC17H19ClN2O2S2
Molecular Weight382.94 g/mol
Exact Mass382.06
IUPAC Nameethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
SMILESCCOC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CSCC)s1
InChIInChI=1S/C17H19ClN2O2S2/c1-3-22-17(21)20-19-16(12-5-7-13(18)8-6-12)15-10-9-14(24-15)11-23-4-2/h5-10H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyYZIVNTJOXPRABJ-UHFFFAOYSA-N
XLogP5.15
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate
CID 11810927
chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
CID 139842855
ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate
CID 139790371
N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide
CID 139842927
ethyl N-[[1-(4-chlorophenyl)-2-hydroxyethylidene]amino]carbamate
CID 86662431
1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea
CID 139842839
ethyl N-[1-(5-ethylthiophen-2-yl)ethylideneamino]carbamate
CID 3848888
ethyl N-[[1-(4-chlorophenyl)-2-hydroxy-2-phenylethylidene]amino]carbamate
CID 139609028
ethyl N-[1-(4-hydroxyphenyl)ethylideneamino]carbamate
CID 2739255
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl N-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]carbamate
CID 621078
ethyl N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]carbamate
CID 6015437

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate?
The IUPAC name of ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate (CID 139842844) is ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate?
The canonical SMILES for ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate is CCOC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CSCC)s1.
What is the InChIKey of ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate?
The InChIKey is YZIVNTJOXPRABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S2/c1-3-22-17(21)20-19-16(12-5-7-13(18)8-6-12)15-10-9-14(24-15)11-23-4-2/h5-10H,3-4,11H2,1-2H3,(H,20,21).
What are the key properties of ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate?
ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate has a molecular weight of 382.94 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate is sourced from PubChem (CID 139842844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).