3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate

C14H11FN4O6S — CID 138805657

IUPAC3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[H]/N=C(\N)Sc1ccc(F)cc1
InChIInChI=1S/C7H7FN2S.C7H4N2O6/c8-5-1-3-6(4-2-5)11-7(9)10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-4H,(H3,9,10);1-3H,(H,10,11)
InChIKeyRYKBLLPQHKKZLR-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.01
Rot. Bonds4

About 3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate

3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate (PubChem CID 138805657) has the molecular formula C14H11FN4O6S and a molecular weight of 382.33 g/mol. Its IUPAC name is 3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate.

Molecular Properties

Compound Name3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate
PubChem CID138805657
Molecular FormulaC14H11FN4O6S
Molecular Weight382.33 g/mol
Exact Mass382.04
IUPAC Name3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[H]/N=C(\N)Sc1ccc(F)cc1
InChIInChI=1S/C7H7FN2S.C7H4N2O6/c8-5-1-3-6(4-2-5)11-7(9)10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-4H,(H3,9,10);1-3H,(H,10,11)
InChIKeyRYKBLLPQHKKZLR-UHFFFAOYSA-N
XLogP3.01
TPSA173.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(3-nitrophenyl) carbamimidothioate
CID 102426730
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3,5-dinitrobenzoic acid;piperazine
CID 54602431
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
CID 45049306
3,5-dinitrobenzoic acid;4-iodoaniline
CID 139205454
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
CID 25070871
4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
CID 158370051
3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658616
(3-carboxy-5-nitrophenyl)-trifluoroboranuide
CID 44717204
(5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride
CID 132889594
(3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride
CID 162204474
4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
CID 80549109

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate?
The IUPAC name of 3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate (CID 138805657) is 3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate.
What is the SMILES notation for 3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate?
The canonical SMILES for 3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[H]/N=C(\N)Sc1ccc(F)cc1.
What is the InChIKey of 3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate?
The InChIKey is RYKBLLPQHKKZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2S.C7H4N2O6/c8-5-1-3-6(4-2-5)11-7(9)10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-4H,(H3,9,10);1-3H,(H,10,11).
What are the key properties of 3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate?
3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate has a molecular weight of 382.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate is sourced from PubChem (CID 138805657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).