3-(aminomethyl)-2-(methylideneamino)benzenethiol

C8H10N2S — CID 143461839

IUPAC3-(aminomethyl)-2-(methylideneamino)benzenethiol
SMILESC=Nc1c(S)cccc1CN
InChIInChI=1S/C8H10N2S/c1-10-8-6(5-9)3-2-4-7(8)11/h2-4,11H,1,5,9H2
InChIKeyDUZFYGMOBRYVFK-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.77
Rot. Bonds2

About 3-(aminomethyl)-2-(methylideneamino)benzenethiol

3-(aminomethyl)-2-(methylideneamino)benzenethiol (PubChem CID 143461839) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 3-(aminomethyl)-2-(methylideneamino)benzenethiol.

Molecular Properties

Compound Name3-(aminomethyl)-2-(methylideneamino)benzenethiol
PubChem CID143461839
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name3-(aminomethyl)-2-(methylideneamino)benzenethiol
SMILESC=Nc1c(S)cccc1CN
InChIInChI=1S/C8H10N2S/c1-10-8-6(5-9)3-2-4-7(8)11/h2-4,11H,1,5,9H2
InChIKeyDUZFYGMOBRYVFK-UHFFFAOYSA-N
XLogP1.77
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-2-(methylideneamino)benzenethiol
CID 143161142
CID 142383163
CID 142383163
3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol
CID 102274523
2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde
CID 135353844
formaldehyde;N-methylbutanamide;3-methyl-2-(methylideneamino)benzenethiol
CID 143934815
(2,3-difluorophenyl)methanamine
CID 2736941
[3-fluoro-2-(1-fluoroethyl)phenyl]methanamine
CID 84654036
(8-methylnaphthalen-1-yl)methanamine
CID 58219649
2-(2-bromoethyl)benzenethiol
CID 22048103
3-(aminomethyl)-2-chloroaniline
CID 69499181
[2-(difluoromethyl)phenyl]methanamine
CID 71306246
(2-propan-2-ylphenyl)methanamine
CID 15040708

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-(methylideneamino)benzenethiol?
The IUPAC name of 3-(aminomethyl)-2-(methylideneamino)benzenethiol (CID 143461839) is 3-(aminomethyl)-2-(methylideneamino)benzenethiol.
What is the SMILES notation for 3-(aminomethyl)-2-(methylideneamino)benzenethiol?
The canonical SMILES for 3-(aminomethyl)-2-(methylideneamino)benzenethiol is C=Nc1c(S)cccc1CN.
What is the InChIKey of 3-(aminomethyl)-2-(methylideneamino)benzenethiol?
The InChIKey is DUZFYGMOBRYVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-10-8-6(5-9)3-2-4-7(8)11/h2-4,11H,1,5,9H2.
What are the key properties of 3-(aminomethyl)-2-(methylideneamino)benzenethiol?
3-(aminomethyl)-2-(methylideneamino)benzenethiol has a molecular weight of 166.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-(methylideneamino)benzenethiol is sourced from PubChem (CID 143461839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).