3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline

C13H15N3O2S2 — CID 80893135

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
SMILESCCCNc1cccc(Sc2nc(C)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S2/c1-3-7-14-10-5-4-6-11(12(10)16(17)18)20-13-15-9(2)8-19-13/h4-6,8,14H,3,7H2,1-2H3
InChIKeyJLCJXFWEYCPHMR-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.33
Rot. Bonds6

About 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline

3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline (PubChem CID 80893135) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
PubChem CID80893135
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
SMILESCCCNc1cccc(Sc2nc(C)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S2/c1-3-7-14-10-5-4-6-11(12(10)16(17)18)20-13-15-9(2)8-19-13/h4-6,8,14H,3,7H2,1-2H3
InChIKeyJLCJXFWEYCPHMR-UHFFFAOYSA-N
XLogP4.33
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 115384361
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
CID 104604994
3-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975
3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
CID 107765784
3-cyclohexylsulfanyl-2-nitro-N-propylaniline
CID 80885473
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
CID 80888168
3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 61043004
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline
CID 63242274
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline (CID 80893135) is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline is CCCNc1cccc(Sc2nc(C)cs2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline?
The InChIKey is JLCJXFWEYCPHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-3-7-14-10-5-4-6-11(12(10)16(17)18)20-13-15-9(2)8-19-13/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline?
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline has a molecular weight of 309.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline is sourced from PubChem (CID 80893135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).