3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline

C14H16N4O2S — CID 80883824

IUPAC3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline
SMILESCCCNc1cc(Sc2nccc(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2S/c1-3-5-15-11-7-12(18(19)20)9-13(8-11)21-14-16-6-4-10(2)17-14/h4,6-9,15H,3,5H2,1-2H3
InChIKeyOUJAFWRUXBEZQN-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.67
Rot. Bonds6

About 3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline

3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline (PubChem CID 80883824) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline.

Molecular Properties

Compound Name3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline
PubChem CID80883824
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline
SMILESCCCNc1cc(Sc2nccc(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2S/c1-3-5-15-11-7-12(18(19)20)9-13(8-11)21-14-16-6-4-10(2)17-14/h4,6-9,15H,3,5H2,1-2H3
InChIKeyOUJAFWRUXBEZQN-UHFFFAOYSA-N
XLogP3.67
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.67
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-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80883777
3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784461
N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885391
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 80807040
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
5-nitro-1-N-propyl-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine
CID 80845833
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline?
The IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline (CID 80883824) is 3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline.
What is the SMILES notation for 3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline?
The canonical SMILES for 3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline is CCCNc1cc(Sc2nccc(C)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline?
The InChIKey is OUJAFWRUXBEZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-3-5-15-11-7-12(18(19)20)9-13(8-11)21-14-16-6-4-10(2)17-14/h4,6-9,15H,3,5H2,1-2H3.
What are the key properties of 3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline?
3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline has a molecular weight of 304.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline is sourced from PubChem (CID 80883824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).