ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate

C12H13ClN2O2S2 — CID 139079808

IUPACethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate
SMILESCCOC(=O)CSC(=S)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2S2/c1-2-17-11(16)8-19-12(18)15-14-7-9-3-5-10(13)6-4-9/h3-7H,2,8H2,1H3,(H,15,18)/b14-7+
InChIKeyJBJFOQYBRPCLLD-VGOFMYFVSA-N
MW316.84 g/mol
LogP2.84
Rot. Bonds5

About ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate

ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate (PubChem CID 139079808) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate
PubChem CID139079808
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC Nameethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate
SMILESCCOC(=O)CSC(=S)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2S2/c1-2-17-11(16)8-19-12(18)15-14-7-9-3-5-10(13)6-4-9/h3-7H,2,8H2,1H3,(H,15,18)/b14-7+
InChIKeyJBJFOQYBRPCLLD-VGOFMYFVSA-N
XLogP2.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.84
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate
CID 14294107
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea
CID 6147753
methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350345
4-chloro-N-[(Z)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 5402776
N-[(4-chlorophenyl)methylideneamino]hexanamide
CID 4197078
1-amino-3-[(E)-(4-chlorophenyl)methylideneamino]urea
CID 88822075
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(2-methylphenyl)sulfanylacetamide
CID 6877546
ethyl N-[(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 5007900
ethyl N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 6246560
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate (CID 139079808) is ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate is CCOC(=O)CSC(=S)N/N=C/c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate?
The InChIKey is JBJFOQYBRPCLLD-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c1-2-17-11(16)8-19-12(18)15-14-7-9-3-5-10(13)6-4-9/h3-7H,2,8H2,1H3,(H,15,18)/b14-7+.
What are the key properties of ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate?
ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate has a molecular weight of 316.84 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate is sourced from PubChem (CID 139079808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).