O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide

C16H18Br2ClN5O4S2 — CID 87671995

IUPACO-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCc1ccc(Cl)cc1Oc1cc([N+](=O)[O-])ccc1COC(=S)NN
InChIInChI=1S/C16H16ClN5O4S2.2BrH/c17-11-3-1-10(8-28-15(18)19)13(5-11)26-14-6-12(22(23)24)4-2-9(14)7-25-16(27)21-20;;/h1-6H,7-8,20H2,(H3,18,19)(H,21,27);2*1H
InChIKeyNQQWLBSANWZSMA-UHFFFAOYSA-N
MW603.75 g/mol
LogP4.59
Rot. Bonds7

About O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide

O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide (PubChem CID 87671995) has the molecular formula C16H18Br2ClN5O4S2 and a molecular weight of 603.75 g/mol. Its IUPAC name is O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide.

Molecular Properties

Compound NameO-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide
PubChem CID87671995
Molecular FormulaC16H18Br2ClN5O4S2
Molecular Weight603.75 g/mol
Exact Mass600.89
IUPAC NameO-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCc1ccc(Cl)cc1Oc1cc([N+](=O)[O-])ccc1COC(=S)NN
InChIInChI=1S/C16H16ClN5O4S2.2BrH/c17-11-3-1-10(8-28-15(18)19)13(5-11)26-14-6-12(22(23)24)4-2-9(14)7-25-16(27)21-20;;/h1-6H,7-8,20H2,(H3,18,19)(H,21,27);2*1H
InChIKeyNQQWLBSANWZSMA-UHFFFAOYSA-N
XLogP4.59
TPSA149.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.75
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate
CID 87559405
[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
CID 62706998
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
CID 25070871
[4-chloro-2-(2-methoxy-5-nitrophenoxy)phenyl]methanol
CID 114846141
[4-chloro-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
CID 114856723
O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate
CID 87558984
1-bromo-2-[2-(bromomethyl)-5-chlorophenoxy]-4-nitrobenzene
CID 107089374
4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
CID 158370051
(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082492
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 44783895
[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate
CID 173106885
(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083463

Frequently Asked Questions

What is the IUPAC name of O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide?
The IUPAC name of O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide (CID 87671995) is O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide.
What is the SMILES notation for O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide?
The canonical SMILES for O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCc1ccc(Cl)cc1Oc1cc([N+](=O)[O-])ccc1COC(=S)NN.
What is the InChIKey of O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide?
The InChIKey is NQQWLBSANWZSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O4S2.2BrH/c17-11-3-1-10(8-28-15(18)19)13(5-11)26-14-6-12(22(23)24)4-2-9(14)7-25-16(27)21-20;;/h1-6H,7-8,20H2,(H3,18,19)(H,21,27);2*1H.
What are the key properties of O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide?
O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide has a molecular weight of 603.75 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate;dihydrobromide is sourced from PubChem (CID 87671995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).