N-(hexylsulfanylmethyl)-3,5-dinitroaniline

C13H19N3O4S — CID 129155951

IUPACN-(hexylsulfanylmethyl)-3,5-dinitroaniline
SMILESCCCCCCSCNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-2-3-4-5-6-21-10-14-11-7-12(15(17)18)9-13(8-11)16(19)20/h7-9,14H,2-6,10H2,1H3
InChIKeyQXWQJHUZDWMMBC-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.19
Rot. Bonds10

About N-(hexylsulfanylmethyl)-3,5-dinitroaniline

N-(hexylsulfanylmethyl)-3,5-dinitroaniline (PubChem CID 129155951) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(hexylsulfanylmethyl)-3,5-dinitroaniline.

Molecular Properties

Compound NameN-(hexylsulfanylmethyl)-3,5-dinitroaniline
PubChem CID129155951
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-(hexylsulfanylmethyl)-3,5-dinitroaniline
SMILESCCCCCCSCNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-2-3-4-5-6-21-10-14-11-7-12(15(17)18)9-13(8-11)16(19)20/h7-9,14H,2-6,10H2,1H3
InChIKeyQXWQJHUZDWMMBC-UHFFFAOYSA-N
XLogP4.19
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze N-(hexylsulfanylmethyl)-3,5-dinitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-difluoro-N-(octylsulfanylmethyl)aniline
CID 129155844
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
1-(3-nitrophenyl)-2-pentylsulfanylethanone
CID 107752547
N-methyl-4-nitro-2-(pentylsulfanylmethyl)aniline
CID 107756459
N-(2,2-dimethylheptyl)-3-hydrazinyl-5-nitroaniline
CID 80929398
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220

Frequently Asked Questions

What is the IUPAC name of N-(hexylsulfanylmethyl)-3,5-dinitroaniline?
The IUPAC name of N-(hexylsulfanylmethyl)-3,5-dinitroaniline (CID 129155951) is N-(hexylsulfanylmethyl)-3,5-dinitroaniline.
What is the SMILES notation for N-(hexylsulfanylmethyl)-3,5-dinitroaniline?
The canonical SMILES for N-(hexylsulfanylmethyl)-3,5-dinitroaniline is CCCCCCSCNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(hexylsulfanylmethyl)-3,5-dinitroaniline?
The InChIKey is QXWQJHUZDWMMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-3-4-5-6-21-10-14-11-7-12(15(17)18)9-13(8-11)16(19)20/h7-9,14H,2-6,10H2,1H3.
What are the key properties of N-(hexylsulfanylmethyl)-3,5-dinitroaniline?
N-(hexylsulfanylmethyl)-3,5-dinitroaniline has a molecular weight of 313.38 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hexylsulfanylmethyl)-3,5-dinitroaniline is sourced from PubChem (CID 129155951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).