3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine

C12H18N2O2S — CID 112648119

IUPAC3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C12H18N2O2S/c1-9-5-10(13)7-11(6-9)14-8-12-3-2-4-17(12,15)16/h5-7,12,14H,2-4,8,13H2,1H3
InChIKeyFMBWPCAYHGYPNW-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.57
Rot. Bonds3

About 3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine

3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine (PubChem CID 112648119) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
PubChem CID112648119
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C12H18N2O2S/c1-9-5-10(13)7-11(6-9)14-8-12-3-2-4-17(12,15)16/h5-7,12,14H,2-4,8,13H2,1H3
InChIKeyFMBWPCAYHGYPNW-UHFFFAOYSA-N
XLogP1.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine (CID 112648119) is 3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine is Cc1cc(N)cc(NCC2CCCS2(=O)=O)c1.
What is the InChIKey of 3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine?
The InChIKey is FMBWPCAYHGYPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-5-10(13)7-11(6-9)14-8-12-3-2-4-17(12,15)16/h5-7,12,14H,2-4,8,13H2,1H3.
What are the key properties of 3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine?
3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine has a molecular weight of 254.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 112648119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).