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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Related Compounds

butyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-ethylcarbamimidothioate
CID 177482985
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
(1E)-1-[amino-(3,4-dichloroanilino)methylidene]-3-butylthiourea
CID 15068523
2-dodecyl-1-phenylguanidine
CID 101076594
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)
CID 24820965
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(octadecanoic acid)
CID 11983228
2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride
CID 71451715
(1E)-1-[amino-[4-(2-hydroxyethyl)anilino]methylidene]-2-octadecylguanidine
CID 58280741
methyl N-(3,4-dichlorophenyl)-N'-ethylcarbamimidothioate
CID 53364325
1-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]guanidine
CID 121224973
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607

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).