methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate

C17H26Cl2N4S — CID 177391347

IUPACmethyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate
SMILESCCCCCCCC/N=C(/N=C(/N)Nc1ccc(Cl)c(Cl)c1)SC
InChIInChI=1S/C17H26Cl2N4S/c1-3-4-5-6-7-8-11-21-17(24-2)23-16(20)22-13-9-10-14(18)15(19)12-13/h9-10,12H,3-8,11H2,1-2H3,(H3,20,21,22,23)
InChIKeyNRUDLXLYUHXSCD-UHFFFAOYSA-N
MW389.40 g/mol
LogP5.80
Rot. Bonds8

About methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate

methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate (PubChem CID 177391347) has the molecular formula C17H26Cl2N4S and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate.

Molecular Properties

Compound Namemethyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate
PubChem CID177391347
Molecular FormulaC17H26Cl2N4S
Molecular Weight389.40 g/mol
Exact Mass388.13
IUPAC Namemethyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate
SMILESCCCCCCCC/N=C(/N=C(/N)Nc1ccc(Cl)c(Cl)c1)SC
InChIInChI=1S/C17H26Cl2N4S/c1-3-4-5-6-7-8-11-21-17(24-2)23-16(20)22-13-9-10-14(18)15(19)12-13/h9-10,12H,3-8,11H2,1-2H3,(H3,20,21,22,23)
InChIKeyNRUDLXLYUHXSCD-UHFFFAOYSA-N
XLogP5.80
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.40
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate?
The IUPAC name of methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate (CID 177391347) is methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate.
What is the SMILES notation for methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate?
The canonical SMILES for methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate is CCCCCCCC/N=C(/N=C(/N)Nc1ccc(Cl)c(Cl)c1)SC.
What is the InChIKey of methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate?
The InChIKey is NRUDLXLYUHXSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4S/c1-3-4-5-6-7-8-11-21-17(24-2)23-16(20)22-13-9-10-14(18)15(19)12-13/h9-10,12H,3-8,11H2,1-2H3,(H3,20,21,22,23).
What are the key properties of methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate?
methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate has a molecular weight of 389.40 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate is sourced from PubChem (CID 177391347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).