3-(aminomethylsulfanyl)-4-(methylideneamino)phenol

C8H10N2OS — CID 162380472

IUPAC3-(aminomethylsulfanyl)-4-(methylideneamino)phenol
SMILESC=Nc1ccc(O)cc1SCN
InChIInChI=1S/C8H10N2OS/c1-10-7-3-2-6(11)4-8(7)12-5-9/h2-4,11H,1,5,9H2
InChIKeyVRXFYVACKYQOJL-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.73
Rot. Bonds3

About 3-(aminomethylsulfanyl)-4-(methylideneamino)phenol

3-(aminomethylsulfanyl)-4-(methylideneamino)phenol (PubChem CID 162380472) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 3-(aminomethylsulfanyl)-4-(methylideneamino)phenol.

Molecular Properties

Compound Name3-(aminomethylsulfanyl)-4-(methylideneamino)phenol
PubChem CID162380472
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name3-(aminomethylsulfanyl)-4-(methylideneamino)phenol
SMILESC=Nc1ccc(O)cc1SCN
InChIInChI=1S/C8H10N2OS/c1-10-7-3-2-6(11)4-8(7)12-5-9/h2-4,11H,1,5,9H2
InChIKeyVRXFYVACKYQOJL-UHFFFAOYSA-N
XLogP1.73
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethylsulfanyl)-4-(methylideneamino)phenol?
The IUPAC name of 3-(aminomethylsulfanyl)-4-(methylideneamino)phenol (CID 162380472) is 3-(aminomethylsulfanyl)-4-(methylideneamino)phenol.
What is the SMILES notation for 3-(aminomethylsulfanyl)-4-(methylideneamino)phenol?
The canonical SMILES for 3-(aminomethylsulfanyl)-4-(methylideneamino)phenol is C=Nc1ccc(O)cc1SCN.
What is the InChIKey of 3-(aminomethylsulfanyl)-4-(methylideneamino)phenol?
The InChIKey is VRXFYVACKYQOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-10-7-3-2-6(11)4-8(7)12-5-9/h2-4,11H,1,5,9H2.
What are the key properties of 3-(aminomethylsulfanyl)-4-(methylideneamino)phenol?
3-(aminomethylsulfanyl)-4-(methylideneamino)phenol has a molecular weight of 182.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethylsulfanyl)-4-(methylideneamino)phenol is sourced from PubChem (CID 162380472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).