methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate

C16H13Cl2N3O2S — CID 5499398

IUPACmethyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N/N=C\c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C16H13Cl2N3O2S/c1-23-15(22)10-5-7-11(8-6-10)20-16(24)21-19-9-12-13(17)3-2-4-14(12)18/h2-9H,1H3,(H2,20,21,24)/b19-9-
InChIKeyAXKNUNNJISQVCW-OCKHKDLRSA-N
MW382.27 g/mol
LogP4.10
Rot. Bonds4

About methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate

methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate (PubChem CID 5499398) has the molecular formula C16H13Cl2N3O2S and a molecular weight of 382.27 g/mol. Its IUPAC name is methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
PubChem CID5499398
Molecular FormulaC16H13Cl2N3O2S
Molecular Weight382.27 g/mol
Exact Mass381.01
IUPAC Namemethyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N/N=C\c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C16H13Cl2N3O2S/c1-23-15(22)10-5-7-11(8-6-10)20-16(24)21-19-9-12-13(17)3-2-4-14(12)18/h2-9H,1H3,(H2,20,21,24)/b19-9-
InChIKeyAXKNUNNJISQVCW-OCKHKDLRSA-N
XLogP4.10
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 54.10
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6014572
methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240896
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 6902921
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate
CID 53488647
methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499320
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 6875652
N-(4-carbamoylphenyl)-N'-[(2,6-dichlorophenyl)methylideneamino]oxamide
CID 3527403
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940
methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate
CID 1270917
N'-[(E)-(2,6-dichlorophenyl)methylideneamino]-N-phenyloxamide
CID 51060164

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate (CID 5499398) is methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)N/N=C\c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate?
The InChIKey is AXKNUNNJISQVCW-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2S/c1-23-15(22)10-5-7-11(8-6-10)20-16(24)21-19-9-12-13(17)3-2-4-14(12)18/h2-9H,1H3,(H2,20,21,24)/b19-9-.
What are the key properties of methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate?
methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate has a molecular weight of 382.27 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate is sourced from PubChem (CID 5499398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).