3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine

C12H18N2O2S — CID 112647228

IUPAC3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H18N2O2S/c1-9-6-10(13)8-12(7-9)14-11-2-4-17(15,16)5-3-11/h6-8,11,14H,2-5,13H2,1H3
InChIKeyBXRBBXIETYHRPC-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.57
Rot. Bonds2

About 3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine

3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine (PubChem CID 112647228) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine
PubChem CID112647228
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H18N2O2S/c1-9-6-10(13)8-12(7-9)14-11-2-4-17(15,16)5-3-11/h6-8,11,14H,2-5,13H2,1H3
InChIKeyBXRBBXIETYHRPC-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

3-N-cyclopropyl-5-methylbenzene-1,3-diamine
CID 112646925
3-N-cyclooctyl-5-methylbenzene-1,3-diamine
CID 112646949
N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
CID 104939316
3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine
CID 80730541
3-(3-amino-5-methylanilino)cyclobutan-1-ol
CID 112647990
N-(3,5-difluorophenyl)-1,1-dioxothian-4-amine
CID 43511555
3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine
CID 112647979
3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine
CID 55091795
3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine
CID 80721928
3-N-(2,3-dihydro-1H-inden-2-yl)-5-methylbenzene-1,3-diamine
CID 114008155
5-methyl-3-N-(3-methylcyclohexyl)benzene-1,3-diamine
CID 112647121
3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
CID 112648119

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine (CID 112647228) is 3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine is Cc1cc(N)cc(NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine?
The InChIKey is BXRBBXIETYHRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-6-10(13)8-12(7-9)14-11-2-4-17(15,16)5-3-11/h6-8,11,14H,2-5,13H2,1H3.
What are the key properties of 3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine?
3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-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 3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 112647228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).