butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate

C14H20Cl2N4S — CID 177482985

IUPACbutyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate
SMILESCCCCSC(/N=C(/N)Nc1ccc(Cl)c(Cl)c1)=N\CC
InChIInChI=1S/C14H20Cl2N4S/c1-3-5-8-21-14(18-4-2)20-13(17)19-10-6-7-11(15)12(16)9-10/h6-7,9H,3-5,8H2,1-2H3,(H3,17,18,19,20)
InChIKeyUZXDHTARNVBQAB-UHFFFAOYSA-N
MW347.32 g/mol
LogP4.63
Rot. Bonds5

About butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate

butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate (PubChem CID 177482985) has the molecular formula C14H20Cl2N4S and a molecular weight of 347.32 g/mol. Its IUPAC name is butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate.

Molecular Properties

Compound Namebutyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate
PubChem CID177482985
Molecular FormulaC14H20Cl2N4S
Molecular Weight347.32 g/mol
Exact Mass346.08
IUPAC Namebutyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate
SMILESCCCCSC(/N=C(/N)Nc1ccc(Cl)c(Cl)c1)=N\CC
InChIInChI=1S/C14H20Cl2N4S/c1-3-5-8-21-14(18-4-2)20-13(17)19-10-6-7-11(15)12(16)9-10/h6-7,9H,3-5,8H2,1-2H3,(H3,17,18,19,20)
InChIKeyUZXDHTARNVBQAB-UHFFFAOYSA-N
XLogP4.63
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 54.63
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 butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate?
The IUPAC name of butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate (CID 177482985) is butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate.
What is the SMILES notation for butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate?
The canonical SMILES for butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate is CCCCSC(/N=C(/N)Nc1ccc(Cl)c(Cl)c1)=N\CC.
What is the InChIKey of butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate?
The InChIKey is UZXDHTARNVBQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N4S/c1-3-5-8-21-14(18-4-2)20-13(17)19-10-6-7-11(15)12(16)9-10/h6-7,9H,3-5,8H2,1-2H3,(H3,17,18,19,20).
What are the key properties of butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate?
butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate has a molecular weight of 347.32 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate is sourced from PubChem (CID 177482985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).