ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate

C19H21ClN2O2S — CID 11810927

IUPACethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate
SMILESCCOC(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(CSCC)cc1
InChIInChI=1S/C19H21ClN2O2S/c1-3-24-19(23)22-21-18(16-9-11-17(20)12-10-16)15-7-5-14(6-8-15)13-25-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,23)/b21-18+
InChIKeyNUSQKONJODBYPO-DYTRJAOYSA-N
MW376.91 g/mol
LogP5.09
Rot. Bonds7

About ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate

ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate (PubChem CID 11810927) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate
PubChem CID11810927
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Nameethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate
SMILESCCOC(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(CSCC)cc1
InChIInChI=1S/C19H21ClN2O2S/c1-3-24-19(23)22-21-18(16-9-11-17(20)12-10-16)15-7-5-14(6-8-15)13-25-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,23)/b21-18+
InChIKeyNUSQKONJODBYPO-DYTRJAOYSA-N
XLogP5.09
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.91
LogP ≤ 55.09
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

ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
CID 139842844
ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate
CID 139790371
ethyl N-[[1-(4-chlorophenyl)-2-hydroxyethylidene]amino]carbamate
CID 86662431
chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
CID 139842855
ethyl N-[[1-(4-chlorophenyl)-2-hydroxy-2-phenylethylidene]amino]carbamate
CID 139609028
ethyl N-[1-(4-hydroxyphenyl)ethylideneamino]carbamate
CID 2739255
benzyl N-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamate
CID 146162370
ethyl N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]carbamate
CID 34256262
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
ethyl N-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]carbamate
CID 621078
ethyl N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]carbamate
CID 6015437
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate?
The IUPAC name of ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate (CID 11810927) is ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate?
The canonical SMILES for ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate is CCOC(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(CSCC)cc1.
What is the InChIKey of ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate?
The InChIKey is NUSQKONJODBYPO-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-3-24-19(23)22-21-18(16-9-11-17(20)12-10-16)15-7-5-14(6-8-15)13-25-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,23)/b21-18+.
What are the key properties of ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate?
ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate has a molecular weight of 376.91 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate is sourced from PubChem (CID 11810927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).