(2,6-diamino-3-methylphenyl)methanethiol

C8H12N2S — CID 141106161

IUPAC(2,6-diamino-3-methylphenyl)methanethiol
SMILESCc1ccc(N)c(CS)c1N
InChIInChI=1S/C8H12N2S/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4,9-10H2,1H3
InChIKeyCVFMVAYIWFLOES-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.59
Rot. Bonds1

About (2,6-diamino-3-methylphenyl)methanethiol

(2,6-diamino-3-methylphenyl)methanethiol (PubChem CID 141106161) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is (2,6-diamino-3-methylphenyl)methanethiol.

Molecular Properties

Compound Name(2,6-diamino-3-methylphenyl)methanethiol
PubChem CID141106161
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name(2,6-diamino-3-methylphenyl)methanethiol
SMILESCc1ccc(N)c(CS)c1N
InChIInChI=1S/C8H12N2S/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4,9-10H2,1H3
InChIKeyCVFMVAYIWFLOES-UHFFFAOYSA-N
XLogP1.59
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-diamino-3-methylphenyl)methanethiol?
The IUPAC name of (2,6-diamino-3-methylphenyl)methanethiol (CID 141106161) is (2,6-diamino-3-methylphenyl)methanethiol.
What is the SMILES notation for (2,6-diamino-3-methylphenyl)methanethiol?
The canonical SMILES for (2,6-diamino-3-methylphenyl)methanethiol is Cc1ccc(N)c(CS)c1N.
What is the InChIKey of (2,6-diamino-3-methylphenyl)methanethiol?
The InChIKey is CVFMVAYIWFLOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4,9-10H2,1H3.
What are the key properties of (2,6-diamino-3-methylphenyl)methanethiol?
(2,6-diamino-3-methylphenyl)methanethiol has a molecular weight of 168.26 g/mol, XLogP of 1.59, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diamino-3-methylphenyl)methanethiol is sourced from PubChem (CID 141106161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).