CID 162444204

C9H7N3O2SU — CID 162444204

IUPAC—
SMILESO=[N+]([O-])c1ccc(-c2n[c-]sn2)cc1.[CH3-].[U+2]
InChIInChI=1S/C8H4N3O2S.CH3.U/c12-11(13)7-3-1-6(2-4-7)8-9-5-14-10-8;;/h1-4H;1H3;/q2*-1;+2
InChIKeyMEVANYSRZPVPTG-UHFFFAOYSA-N
MW459.27 g/mol
LogP2.36
Rot. Bonds2

About CID 162444204

CID 162444204 (PubChem CID 162444204) has the molecular formula C9H7N3O2SU and a molecular weight of 459.27 g/mol.

Molecular Properties

Compound NameCID 162444204
PubChem CID162444204
Molecular FormulaC9H7N3O2SU
Molecular Weight459.27 g/mol
Exact Mass459.08
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(-c2n[c-]sn2)cc1.[CH3-].[U+2]
InChIInChI=1S/C8H4N3O2S.CH3.U/c12-11(13)7-3-1-6(2-4-7)8-9-5-14-10-8;;/h1-4H;1H3;/q2*-1;+2
InChIKeyMEVANYSRZPVPTG-UHFFFAOYSA-N
XLogP2.36
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine
CID 65269004
CID 59711141
CID 59711141
3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one
CID 70248032
4-nitropyridine;hydrate
CID 132647818
CID 70381437
CID 70381437
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
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CID 164575801

Frequently Asked Questions

What is the IUPAC name of CID 162444204?
The IUPAC name of CID 162444204 (CID 162444204) is not available.
What is the SMILES notation for CID 162444204?
The canonical SMILES for CID 162444204 is O=[N+]([O-])c1ccc(-c2n[c-]sn2)cc1.[CH3-].[U+2].
What is the InChIKey of CID 162444204?
The InChIKey is MEVANYSRZPVPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N3O2S.CH3.U/c12-11(13)7-3-1-6(2-4-7)8-9-5-14-10-8;;/h1-4H;1H3;/q2*-1;+2.
What are the key properties of CID 162444204?
CID 162444204 has a molecular weight of 459.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162444204 is sourced from PubChem (CID 162444204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).