3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline

C12H14N4O2S3 — CID 115384361

IUPAC3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
SMILESCCCNc1cccc(Sc2nnc(SC)s2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2S3/c1-3-7-13-8-5-4-6-9(10(8)16(17)18)20-12-15-14-11(19-2)21-12/h4-6,13H,3,7H2,1-2H3
InChIKeyYYNBCAJPSXFGMM-UHFFFAOYSA-N
MW342.47 g/mol
LogP4.14
Rot. Bonds7

About 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline

3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline (PubChem CID 115384361) has the molecular formula C12H14N4O2S3 and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
PubChem CID115384361
Molecular FormulaC12H14N4O2S3
Molecular Weight342.47 g/mol
Exact Mass342.03
IUPAC Name3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
SMILESCCCNc1cccc(Sc2nnc(SC)s2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2S3/c1-3-7-13-8-5-4-6-9(10(8)16(17)18)20-12-15-14-11(19-2)21-12/h4-6,13H,3,7H2,1-2H3
InChIKeyYYNBCAJPSXFGMM-UHFFFAOYSA-N
XLogP4.14
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 80893135
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
2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 55100944
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-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 115383871
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
CID 80888168
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
5-(3-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738179

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline?
The IUPAC name of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline (CID 115384361) is 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline.
What is the SMILES notation for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline?
The canonical SMILES for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline is CCCNc1cccc(Sc2nnc(SC)s2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline?
The InChIKey is YYNBCAJPSXFGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S3/c1-3-7-13-8-5-4-6-9(10(8)16(17)18)20-12-15-14-11(19-2)21-12/h4-6,13H,3,7H2,1-2H3.
What are the key properties of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline?
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline has a molecular weight of 342.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline is sourced from PubChem (CID 115384361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).