4-(ethylideneamino)benzenethiol

C8H9NS — CID 123481621

IUPAC4-(ethylideneamino)benzenethiol
SMILESC/C=N/c1ccc(S)cc1
InChIInChI=1S/C8H9NS/c1-2-9-7-3-5-8(10)6-4-7/h2-6,10H,1H3/b9-2+
InChIKeySOVLMEDTNAAHER-XNWCZRBMSA-N
MW151.23 g/mol
LogP2.70
Rot. Bonds1

About 4-(ethylideneamino)benzenethiol

4-(ethylideneamino)benzenethiol (PubChem CID 123481621) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is 4-(ethylideneamino)benzenethiol.

Molecular Properties

Compound Name4-(ethylideneamino)benzenethiol
PubChem CID123481621
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name4-(ethylideneamino)benzenethiol
SMILESC/C=N/c1ccc(S)cc1
InChIInChI=1S/C8H9NS/c1-2-9-7-3-5-8(10)6-4-7/h2-6,10H,1H3/b9-2+
InChIKeySOVLMEDTNAAHER-XNWCZRBMSA-N
XLogP2.70
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylideneamino)benzenethiol?
The IUPAC name of 4-(ethylideneamino)benzenethiol (CID 123481621) is 4-(ethylideneamino)benzenethiol.
What is the SMILES notation for 4-(ethylideneamino)benzenethiol?
The canonical SMILES for 4-(ethylideneamino)benzenethiol is C/C=N/c1ccc(S)cc1.
What is the InChIKey of 4-(ethylideneamino)benzenethiol?
The InChIKey is SOVLMEDTNAAHER-XNWCZRBMSA-N. The full InChI is InChI=1S/C8H9NS/c1-2-9-7-3-5-8(10)6-4-7/h2-6,10H,1H3/b9-2+.
What are the key properties of 4-(ethylideneamino)benzenethiol?
4-(ethylideneamino)benzenethiol has a molecular weight of 151.23 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylideneamino)benzenethiol is sourced from PubChem (CID 123481621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).