2-(2-methylpropylideneamino)benzenethiol

C10H13NS — CID 142295893

IUPAC2-(2-methylpropylideneamino)benzenethiol
SMILESCC(C)/C=N/c1ccccc1S
InChIInChI=1S/C10H13NS/c1-8(2)7-11-9-5-3-4-6-10(9)12/h3-8,12H,1-2H3/b11-7+
InChIKeyWTXRWZWKNSWQAA-YRNVUSSQSA-N
MW179.29 g/mol
LogP3.33
Rot. Bonds2

About 2-(2-methylpropylideneamino)benzenethiol

2-(2-methylpropylideneamino)benzenethiol (PubChem CID 142295893) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-(2-methylpropylideneamino)benzenethiol.

Molecular Properties

Compound Name2-(2-methylpropylideneamino)benzenethiol
PubChem CID142295893
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2-(2-methylpropylideneamino)benzenethiol
SMILESCC(C)/C=N/c1ccccc1S
InChIInChI=1S/C10H13NS/c1-8(2)7-11-9-5-3-4-6-10(9)12/h3-8,12H,1-2H3/b11-7+
InChIKeyWTXRWZWKNSWQAA-YRNVUSSQSA-N
XLogP3.33
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.33
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 2-(2-methylpropylideneamino)benzenethiol?
The IUPAC name of 2-(2-methylpropylideneamino)benzenethiol (CID 142295893) is 2-(2-methylpropylideneamino)benzenethiol.
What is the SMILES notation for 2-(2-methylpropylideneamino)benzenethiol?
The canonical SMILES for 2-(2-methylpropylideneamino)benzenethiol is CC(C)/C=N/c1ccccc1S.
What is the InChIKey of 2-(2-methylpropylideneamino)benzenethiol?
The InChIKey is WTXRWZWKNSWQAA-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H13NS/c1-8(2)7-11-9-5-3-4-6-10(9)12/h3-8,12H,1-2H3/b11-7+.
What are the key properties of 2-(2-methylpropylideneamino)benzenethiol?
2-(2-methylpropylideneamino)benzenethiol has a molecular weight of 179.29 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylideneamino)benzenethiol is sourced from PubChem (CID 142295893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).