1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine

C12H15N3O2S2 — CID 82003657

IUPAC1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
SMILESCN(Cc1cscn1)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C12H15N3O2S2/c1-15(6-9-7-18-8-14-9)10-4-3-5-11(12(10)13)19(2,16)17/h3-5,7-8H,6,13H2,1-2H3
InChIKeyAHOLLJRYBOLKRA-UHFFFAOYSA-N
MW297.41 g/mol
LogP1.77
Rot. Bonds4

About 1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine

1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine (PubChem CID 82003657) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
PubChem CID82003657
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
SMILESCN(Cc1cscn1)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C12H15N3O2S2/c1-15(6-9-7-18-8-14-9)10-4-3-5-11(12(10)13)19(2,16)17/h3-5,7-8H,6,13H2,1-2H3
InChIKeyAHOLLJRYBOLKRA-UHFFFAOYSA-N
XLogP1.77
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine (CID 82003657) is 1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine is CN(Cc1cscn1)c1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine?
The InChIKey is AHOLLJRYBOLKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-15(6-9-7-18-8-14-9)10-4-3-5-11(12(10)13)19(2,16)17/h3-5,7-8H,6,13H2,1-2H3.
What are the key properties of 1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine?
1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine has a molecular weight of 297.41 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 82003657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).