sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride

C8H9FN3NaO4S2 — CID 173394716

IUPACsodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride
SMILESNC(=O)S.O=C(S)Nc1cc([N+](=O)[O-])ccc1F.[H-].[Na+]
InChIInChI=1S/C7H5FN2O3S.CH3NOS.Na.H/c8-5-2-1-4(10(12)13)3-6(5)9-7(11)14;2-1(3)4;;/h1-3H,(H2,9,11,14);(H3,2,3,4);;/q;;+1;-1
InChIKeyOMGKYMUKNUEIEQ-UHFFFAOYSA-N
MW317.30 g/mol
LogP-0.69
Rot. Bonds2

About sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride

sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride (PubChem CID 173394716) has the molecular formula C8H9FN3NaO4S2 and a molecular weight of 317.30 g/mol. Its IUPAC name is sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride.

Molecular Properties

Compound Namesodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride
PubChem CID173394716
Molecular FormulaC8H9FN3NaO4S2
Molecular Weight317.30 g/mol
Exact Mass316.99
IUPAC Namesodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride
SMILESNC(=O)S.O=C(S)Nc1cc([N+](=O)[O-])ccc1F.[H-].[Na+]
InChIInChI=1S/C7H5FN2O3S.CH3NOS.Na.H/c8-5-2-1-4(10(12)13)3-6(5)9-7(11)14;2-1(3)4;;/h1-3H,(H2,9,11,14);(H3,2,3,4);;/q;;+1;-1
InChIKeyOMGKYMUKNUEIEQ-UHFFFAOYSA-N
XLogP-0.69
TPSA115.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
N-(2-fluoro-5-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 18190863
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
2-amino-N-(2-fluoro-5-nitrophenyl)butanamide
CID 60779876
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225
(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057
2-amino-N-(2-fluoro-5-nitrophenyl)-5-methylbenzamide
CID 62510366
2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide
CID 65225442
6-amino-N-(2-fluoro-5-nitrophenyl)pyridine-3-carboxamide
CID 62155644
4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid
CID 64896003
4-amino-N-(2-fluoro-5-nitrophenyl)pyridine-2-carboxamide
CID 62155643

Frequently Asked Questions

What is the IUPAC name of sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride?
The IUPAC name of sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride (CID 173394716) is sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride.
What is the SMILES notation for sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride?
The canonical SMILES for sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride is NC(=O)S.O=C(S)Nc1cc([N+](=O)[O-])ccc1F.[H-].[Na+].
What is the InChIKey of sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride?
The InChIKey is OMGKYMUKNUEIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2O3S.CH3NOS.Na.H/c8-5-2-1-4(10(12)13)3-6(5)9-7(11)14;2-1(3)4;;/h1-3H,(H2,9,11,14);(H3,2,3,4);;/q;;+1;-1.
What are the key properties of sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride?
sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride has a molecular weight of 317.30 g/mol, XLogP of -0.69, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbamothioic S-acid;(2-fluoro-5-nitrophenyl)carbamothioic S-acid;hydride is sourced from PubChem (CID 173394716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).