1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine

C13H19N3O2S — CID 107298734

IUPAC1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
SMILESCCNc1cc(NCC2CCSC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2S/c1-2-14-11-5-12(7-13(6-11)16(17)18)15-8-10-3-4-19-9-10/h5-7,10,14-15H,2-4,8-9H2,1H3
InChIKeyVKHIKMCGAKJXPQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.19
Rot. Bonds6

About 1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine

1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine (PubChem CID 107298734) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
PubChem CID107298734
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
SMILESCCNc1cc(NCC2CCSC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2S/c1-2-14-11-5-12(7-13(6-11)16(17)18)15-8-10-3-4-19-9-10/h5-7,10,14-15H,2-4,8-9H2,1H3
InChIKeyVKHIKMCGAKJXPQ-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine
CID 103065347
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 107415830
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295342
N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline
CID 113489464
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
N-ethyl-4-(thiolan-3-ylmethylamino)benzenesulfonamide
CID 107131760
N-[(1-ethylpiperidin-4-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80902144
1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine
CID 80826908
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine (CID 107298734) is 1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine is CCNc1cc(NCC2CCSC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine?
The InChIKey is VKHIKMCGAKJXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-14-11-5-12(7-13(6-11)16(17)18)15-8-10-3-4-19-9-10/h5-7,10,14-15H,2-4,8-9H2,1H3.
What are the key properties of 1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine?
1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine has a molecular weight of 281.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 107298734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).