[bis[3-(4-nitrophenyl)propyl]amino]methanedithiol

C19H23N3O4S2 — CID 162304211

IUPAC[bis[3-(4-nitrophenyl)propyl]amino]methanedithiol
SMILESO=[N+]([O-])c1ccc(CCCN(CCCc2ccc([N+](=O)[O-])cc2)C(S)S)cc1
InChIInChI=1S/C19H23N3O4S2/c23-21(24)17-9-5-15(6-10-17)3-1-13-20(19(27)28)14-2-4-16-7-11-18(12-8-16)22(25)26/h5-12,19,27-28H,1-4,13-14H2
InChIKeyRESHBGAIAUTEKN-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.51
Rot. Bonds11

About [bis[3-(4-nitrophenyl)propyl]amino]methanedithiol

[bis[3-(4-nitrophenyl)propyl]amino]methanedithiol (PubChem CID 162304211) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [bis[3-(4-nitrophenyl)propyl]amino]methanedithiol.

Molecular Properties

Compound Name[bis[3-(4-nitrophenyl)propyl]amino]methanedithiol
PubChem CID162304211
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name[bis[3-(4-nitrophenyl)propyl]amino]methanedithiol
SMILESO=[N+]([O-])c1ccc(CCCN(CCCc2ccc([N+](=O)[O-])cc2)C(S)S)cc1
InChIInChI=1S/C19H23N3O4S2/c23-21(24)17-9-5-15(6-10-17)3-1-13-20(19(27)28)14-2-4-16-7-11-18(12-8-16)22(25)26/h5-12,19,27-28H,1-4,13-14H2
InChIKeyRESHBGAIAUTEKN-UHFFFAOYSA-N
XLogP4.51
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
5-(4-nitrophenyl)pentanenitrile
CID 13350834
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
1,1-dimethyl-2-[3-(4-nitrophenyl)propyl]hydrazine
CID 67655342
1-but-3-enyl-4-nitrobenzene
CID 18993436
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
hydron;2-(4-nitrophenyl)ethanol
CID 131851380

Frequently Asked Questions

What is the IUPAC name of [bis[3-(4-nitrophenyl)propyl]amino]methanedithiol?
The IUPAC name of [bis[3-(4-nitrophenyl)propyl]amino]methanedithiol (CID 162304211) is [bis[3-(4-nitrophenyl)propyl]amino]methanedithiol.
What is the SMILES notation for [bis[3-(4-nitrophenyl)propyl]amino]methanedithiol?
The canonical SMILES for [bis[3-(4-nitrophenyl)propyl]amino]methanedithiol is O=[N+]([O-])c1ccc(CCCN(CCCc2ccc([N+](=O)[O-])cc2)C(S)S)cc1.
What is the InChIKey of [bis[3-(4-nitrophenyl)propyl]amino]methanedithiol?
The InChIKey is RESHBGAIAUTEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c23-21(24)17-9-5-15(6-10-17)3-1-13-20(19(27)28)14-2-4-16-7-11-18(12-8-16)22(25)26/h5-12,19,27-28H,1-4,13-14H2.
What are the key properties of [bis[3-(4-nitrophenyl)propyl]amino]methanedithiol?
[bis[3-(4-nitrophenyl)propyl]amino]methanedithiol has a molecular weight of 421.54 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[3-(4-nitrophenyl)propyl]amino]methanedithiol is sourced from PubChem (CID 162304211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).