(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide

C15H16BrN3O5S2 — CID 118705720

IUPAC(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(CS(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15N3O5S2.BrH/c16-15(17)24-9-11-4-6-12(7-5-11)10-25(21,22)23-14-3-1-2-13(8-14)18(19)20;/h1-8H,9-10H2,(H3,16,17);1H
InChIKeyHROCCLXUYWUYIE-UHFFFAOYSA-N
MW462.35 g/mol
LogP3.21
Rot. Bonds7

About (3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide

(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide (PubChem CID 118705720) has the molecular formula C15H16BrN3O5S2 and a molecular weight of 462.35 g/mol. Its IUPAC name is (3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide.

Molecular Properties

Compound Name(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide
PubChem CID118705720
Molecular FormulaC15H16BrN3O5S2
Molecular Weight462.35 g/mol
Exact Mass460.97
IUPAC Name(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(CS(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15N3O5S2.BrH/c16-15(17)24-9-11-4-6-12(7-5-11)10-25(21,22)23-14-3-1-2-13(8-14)18(19)20;/h1-8H,9-10H2,(H3,16,17);1H
InChIKeyHROCCLXUYWUYIE-UHFFFAOYSA-N
XLogP3.21
TPSA136.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
CID 134117528
(3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995524
CID 162317820
CID 162317820
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
CID 45049306
4-[(3-nitrophenoxy)methyl]benzenecarboximidamide
CID 61032290
[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
CID 62706998
(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate
CID 3523091
(3-nitrophenyl) carbamimidothioate
CID 102426730
[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
CID 57174195
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
CID 25070871
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70367394

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide?
The IUPAC name of (3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide (CID 118705720) is (3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide.
What is the SMILES notation for (3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide?
The canonical SMILES for (3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide is Br.[H]/N=C(\N)SCc1ccc(CS(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide?
The InChIKey is HROCCLXUYWUYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S2.BrH/c16-15(17)24-9-11-4-6-12(7-5-11)10-25(21,22)23-14-3-1-2-13(8-14)18(19)20;/h1-8H,9-10H2,(H3,16,17);1H.
What are the key properties of (3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide?
(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide has a molecular weight of 462.35 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide is sourced from PubChem (CID 118705720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).