1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine

C13H19N3O2S — CID 80853487

IUPAC1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCC2(C)CCCS2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2S/c1-13(4-3-5-19-13)9-15-11-6-10(14-2)7-12(8-11)16(17)18/h6-8,14-15H,3-5,9H2,1-2H3
InChIKeyDTKFBNXYROJGHM-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.33
Rot. Bonds5

About 1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine

1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine (PubChem CID 80853487) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
PubChem CID80853487
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCC2(C)CCCS2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2S/c1-13(4-3-5-19-13)9-15-11-6-10(14-2)7-12(8-11)16(17)18/h6-8,14-15H,3-5,9H2,1-2H3
InChIKeyDTKFBNXYROJGHM-UHFFFAOYSA-N
XLogP3.33
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine (CID 80853487) is 1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine is CNc1cc(NCC2(C)CCCS2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is DTKFBNXYROJGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-13(4-3-5-19-13)9-15-11-6-10(14-2)7-12(8-11)16(17)18/h6-8,14-15H,3-5,9H2,1-2H3.
What are the key properties of 1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 281.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80853487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).