2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine

C12H18N2O2S — CID 63063432

IUPAC2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine
SMILESCc1c(N)cccc1NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O2S/c1-9-10(13)4-3-5-11(9)14-12(2)6-7-17(15,16)8-12/h3-5,14H,6-8,13H2,1-2H3
InChIKeyMDSCNHAHTLPAHX-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.57
Rot. Bonds2

About 2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine

2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine (PubChem CID 63063432) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine
PubChem CID63063432
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine
SMILESCc1c(N)cccc1NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O2S/c1-9-10(13)4-3-5-11(9)14-12(2)6-7-17(15,16)8-12/h3-5,14H,6-8,13H2,1-2H3
InChIKeyMDSCNHAHTLPAHX-UHFFFAOYSA-N
XLogP1.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 103590227
2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 106890235
2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 63678149
5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
CID 107928832
[1-(3-amino-2-methylanilino)cyclopentyl]methanol
CID 63062925
6-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
CID 62240532
1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide
CID 62020179
6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide
CID 64590243
2-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716580
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine?
The IUPAC name of 2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine (CID 63063432) is 2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine?
The canonical SMILES for 2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine is Cc1c(N)cccc1NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine?
The InChIKey is MDSCNHAHTLPAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-10(13)4-3-5-11(9)14-12(2)6-7-17(15,16)8-12/h3-5,14H,6-8,13H2,1-2H3.
What are the key properties of 2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine?
2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine has a molecular weight of 254.35 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 63063432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).