5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine

C14H16N4O2S — CID 103059897

IUPAC5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine
SMILESCCCNc1cnc(CSc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H16N4O2S/c1-2-7-15-14-9-16-11(8-17-14)10-21-13-6-4-3-5-12(13)18(19)20/h3-6,8-9H,2,7,10H2,1H3,(H,15,17)
InChIKeyCCVFRQZXHMAPHR-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.50
Rot. Bonds7

About 5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine

5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine (PubChem CID 103059897) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine.

Molecular Properties

Compound Name5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine
PubChem CID103059897
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine
SMILESCCCNc1cnc(CSc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H16N4O2S/c1-2-7-15-14-9-16-11(8-17-14)10-21-13-6-4-3-5-12(13)18(19)20/h3-6,8-9H,2,7,10H2,1H3,(H,15,17)
InChIKeyCCVFRQZXHMAPHR-UHFFFAOYSA-N
XLogP3.50
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.50
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

N-ethyl-5-[(2-nitrophenyl)sulfanylmethyl]pyrazin-2-amine
CID 103059899
N-propyl-5-(pyridin-2-ylsulfanylmethyl)pyrazin-2-amine
CID 103059738
5-[(4-propan-2-ylphenyl)sulfanylmethyl]-N-propylpyrazin-2-amine
CID 103059685
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64610553
N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62467315
5-[(4-methoxyphenyl)sulfanylmethyl]-N-propylpyrazin-2-amine
CID 103059724
5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62187535
6-(2-nitrophenyl)-N-propylpyridazin-3-amine
CID 62203904
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
1-butylsulfanyl-2-nitrobenzene
CID 12646349
2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine
CID 112751189

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine?
The IUPAC name of 5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine (CID 103059897) is 5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine.
What is the SMILES notation for 5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine?
The canonical SMILES for 5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine is CCCNc1cnc(CSc2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of 5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine?
The InChIKey is CCVFRQZXHMAPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-2-7-15-14-9-16-11(8-17-14)10-21-13-6-4-3-5-12(13)18(19)20/h3-6,8-9H,2,7,10H2,1H3,(H,15,17).
What are the key properties of 5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine?
5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine has a molecular weight of 304.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine is sourced from PubChem (CID 103059897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).