3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine

C11H9ClN4O2S — CID 106678511

IUPAC3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine
SMILESNc1nccnc1SCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClN4O2S/c12-9-5-8(16(17)18)2-1-7(9)6-19-11-10(13)14-3-4-15-11/h1-5H,6H2,(H2,13,14)
InChIKeyRSAQSMQLRORHBX-UHFFFAOYSA-N
MW296.74 g/mol
LogP2.91
Rot. Bonds4

About 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine

3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine (PubChem CID 106678511) has the molecular formula C11H9ClN4O2S and a molecular weight of 296.74 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine
PubChem CID106678511
Molecular FormulaC11H9ClN4O2S
Molecular Weight296.74 g/mol
Exact Mass296.01
IUPAC Name3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine
SMILESNc1nccnc1SCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClN4O2S/c12-9-5-8(16(17)18)2-1-7(9)6-19-11-10(13)14-3-4-15-11/h1-5H,6H2,(H2,13,14)
InChIKeyRSAQSMQLRORHBX-UHFFFAOYSA-N
XLogP2.91
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.91
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'}

Analyze 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine 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

2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
4-amino-2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135501641
(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 77060645
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620
3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226327
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272
2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 133273785
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine?
The IUPAC name of 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine (CID 106678511) is 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine.
What is the SMILES notation for 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine?
The canonical SMILES for 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine is Nc1nccnc1SCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine?
The InChIKey is RSAQSMQLRORHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S/c12-9-5-8(16(17)18)2-1-7(9)6-19-11-10(13)14-3-4-15-11/h1-5H,6H2,(H2,13,14).
What are the key properties of 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine?
3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine has a molecular weight of 296.74 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine is sourced from PubChem (CID 106678511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).