[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide

C16H17BrClN5O3S2 — CID 62706998

IUPAC[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H16ClN5O3S2.BrH/c17-11-1-3-13(9(5-11)7-26-15(18)19)25-14-4-2-12(22(23)24)6-10(14)8-27-16(20)21;/h1-6H,7-8H2,(H3,18,19)(H3,20,21);1H
InChIKeyJPXSIYMBWGXBSL-UHFFFAOYSA-N
MW506.84 g/mol
LogP4.87
Rot. Bonds7

About [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide

[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide (PubChem CID 62706998) has the molecular formula C16H17BrClN5O3S2 and a molecular weight of 506.84 g/mol. Its IUPAC name is [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
PubChem CID62706998
Molecular FormulaC16H17BrClN5O3S2
Molecular Weight506.84 g/mol
Exact Mass504.96
IUPAC Name[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H16ClN5O3S2.BrH/c17-11-1-3-13(9(5-11)7-26-15(18)19)25-14-4-2-12(22(23)24)6-10(14)8-27-16(20)21;/h1-6H,7-8H2,(H3,18,19)(H3,20,21);1H
InChIKeyJPXSIYMBWGXBSL-UHFFFAOYSA-N
XLogP4.87
TPSA152.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.84
LogP ≤ 54.87
H-Bond Donors ≤ 54
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'}

Analyze [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide 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-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
CID 25070871
O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide
CID 87671995
O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate
CID 87559405
2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 114847061
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083463
(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide
CID 118705720
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene
CID 107088797
[2-[(5-chloro-2-fluorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 103046384
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
CID 70700209

Frequently Asked Questions

What is the IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide?
The IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide (CID 62706998) is [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide?
The canonical SMILES for [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1CS/C(N)=N/[H].
What is the InChIKey of [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide?
The InChIKey is JPXSIYMBWGXBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3S2.BrH/c17-11-1-3-13(9(5-11)7-26-15(18)19)25-14-4-2-12(22(23)24)6-10(14)8-27-16(20)21;/h1-6H,7-8H2,(H3,18,19)(H3,20,21);1H.
What are the key properties of [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide?
[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide has a molecular weight of 506.84 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 62706998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).