5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine

C13H19N3O2S — CID 103065347

IUPAC5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine
SMILESCCCNc1cc(NC2CCSC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2S/c1-2-4-14-11-6-12(8-13(7-11)16(17)18)15-10-3-5-19-9-10/h6-8,10,14-15H,2-5,9H2,1H3
InChIKeyMYOFKTQVFAUVMG-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.33
Rot. Bonds6

About 5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine

5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine (PubChem CID 103065347) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine
PubChem CID103065347
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine
SMILESCCCNc1cc(NC2CCSC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2S/c1-2-4-14-11-6-12(8-13(7-11)16(17)18)15-10-3-5-19-9-10/h6-8,10,14-15H,2-5,9H2,1H3
InChIKeyMYOFKTQVFAUVMG-UHFFFAOYSA-N
XLogP3.33
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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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Related Compounds

3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 114542063
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
CID 107298734
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065276
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 107415830
3-nitro-N-propyl-5-thiomorpholin-4-ylaniline
CID 80764613
2-[[3-nitro-5-(propylamino)anilino]methyl]cyclopentan-1-ol
CID 80832379
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine
CID 80772498
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine?
The IUPAC name of 5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine (CID 103065347) is 5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine?
The canonical SMILES for 5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine is CCCNc1cc(NC2CCSC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine?
The InChIKey is MYOFKTQVFAUVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-4-14-11-6-12(8-13(7-11)16(17)18)15-10-3-5-19-9-10/h6-8,10,14-15H,2-5,9H2,1H3.
What are the key properties of 5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine?
5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine has a molecular weight of 281.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 103065347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).