4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine

C8H12N2O3S — CID 21056335

IUPAC4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine
SMILESCc1ccc(NCSOOO)cc1N
InChIInChI=1S/C8H12N2O3S/c1-6-2-3-7(4-8(6)9)10-5-14-13-12-11/h2-4,10-11H,5,9H2,1H3
InChIKeyUIBXAUDDKNEMPK-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.02
Rot. Bonds5

About 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine

4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine (PubChem CID 21056335) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine
PubChem CID21056335
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine
SMILESCc1ccc(NCSOOO)cc1N
InChIInChI=1S/C8H12N2O3S/c1-6-2-3-7(4-8(6)9)10-5-14-13-12-11/h2-4,10-11H,5,9H2,1H3
InChIKeyUIBXAUDDKNEMPK-UHFFFAOYSA-N
XLogP2.02
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(2-methoxyethyl)-4-methylbenzene-1,3-diamine
CID 62911609
methyl 3-(3-amino-4-methylanilino)propanoate
CID 62911969
1-N-methoxy-4-methylbenzene-1,3-diamine
CID 87287100
3-(3-amino-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115358124
1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
CID 62910379
2-amino-N-(3-amino-4-methylphenyl)acetamide
CID 146654157
1-(3-amino-4-methylanilino)-4-methylpentan-2-ol
CID 107151145
1-[(3-amino-4-methylanilino)methyl]cyclopentan-1-ol
CID 65103274
4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142252
2-(3-amino-4-methylanilino)-1-cyclopropylethanol
CID 63295237
4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine
CID 106425994
4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
CID 63725269

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine (CID 21056335) is 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine is Cc1ccc(NCSOOO)cc1N.
What is the InChIKey of 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine?
The InChIKey is UIBXAUDDKNEMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-6-2-3-7(4-8(6)9)10-5-14-13-12-11/h2-4,10-11H,5,9H2,1H3.
What are the key properties of 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine?
4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine has a molecular weight of 216.26 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 21056335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).