4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline

C36H61N5S3 — CID 158919420

IUPAC4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline
SMILESC.C.CC.CC.CC.CC.CSc1ccc(N)cc1.N#CSc1ccc(N)cc1.Nc1ccc(S)cc1.Nc1ccccc1
InChIInChI=1S/C7H6N2S.C7H9NS.C6H7NS.C6H7N.4C2H6.2CH4/c8-5-10-7-3-1-6(9)2-4-7;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6;4*1-2;;/h1-4H,9H2;2-5H,8H2,1H3;1-4,8H,7H2;1-5H,7H2;4*1-2H3;2*1H4
InChIKeyJHQNGGADYHVUJB-UHFFFAOYSA-N
MW660.12 g/mol
LogP12.04
Rot. Bonds2

About 4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline

4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline (PubChem CID 158919420) has the molecular formula C36H61N5S3 and a molecular weight of 660.12 g/mol. Its IUPAC name is 4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline.

Molecular Properties

Compound Name4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline
PubChem CID158919420
Molecular FormulaC36H61N5S3
Molecular Weight660.12 g/mol
Exact Mass659.41
IUPAC Name4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline
SMILESC.C.CC.CC.CC.CC.CSc1ccc(N)cc1.N#CSc1ccc(N)cc1.Nc1ccc(S)cc1.Nc1ccccc1
InChIInChI=1S/C7H6N2S.C7H9NS.C6H7NS.C6H7N.4C2H6.2CH4/c8-5-10-7-3-1-6(9)2-4-7;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6;4*1-2;;/h1-4H,9H2;2-5H,8H2,1H3;1-4,8H,7H2;1-5H,7H2;4*1-2H3;2*1H4
InChIKeyJHQNGGADYHVUJB-UHFFFAOYSA-N
XLogP12.04
TPSA127.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.12
LogP ≤ 512.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline?
The IUPAC name of 4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline (CID 158919420) is 4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline.
What is the SMILES notation for 4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline?
The canonical SMILES for 4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline is C.C.CC.CC.CC.CC.CSc1ccc(N)cc1.N#CSc1ccc(N)cc1.Nc1ccc(S)cc1.Nc1ccccc1.
What is the InChIKey of 4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline?
The InChIKey is JHQNGGADYHVUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S.C7H9NS.C6H7NS.C6H7N.4C2H6.2CH4/c8-5-10-7-3-1-6(9)2-4-7;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6;4*1-2;;/h1-4H,9H2;2-5H,8H2,1H3;1-4,8H,7H2;1-5H,7H2;4*1-2H3;2*1H4.
What are the key properties of 4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline?
4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline has a molecular weight of 660.12 g/mol, XLogP of 12.04, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline is sourced from PubChem (CID 158919420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).