1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide

C30H33Br7N4OS2 — CID 158566563

IUPAC1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide
SMILESBr.Br.BrCc1cccc(Br)c1.OCc1cccc(Br)c1.[H]/N=C(\N)SCc1cccc(Br)c1.[H]/N=C(\N)SCc1cccc(Br)c1
InChIInChI=1S/2C8H9BrN2S.C7H6Br2.C7H7BrO.2BrH/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;8-5-6-2-1-3-7(9)4-6;8-7-3-1-2-6(4-7)5-9;;/h2*1-4H,5H2,(H3,10,11);1-4H,5H2;1-4,9H,5H2;2*1H
InChIKeyURUZZYOJRIFZMX-UHFFFAOYSA-N
MW1089.08 g/mol
LogP11.59
Rot. Bonds6

About 1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide

1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide (PubChem CID 158566563) has the molecular formula C30H33Br7N4OS2 and a molecular weight of 1089.08 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide.

Molecular Properties

Compound Name1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide
PubChem CID158566563
Molecular FormulaC30H33Br7N4OS2
Molecular Weight1089.08 g/mol
Exact Mass1081.64
IUPAC Name1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide
SMILESBr.Br.BrCc1cccc(Br)c1.OCc1cccc(Br)c1.[H]/N=C(\N)SCc1cccc(Br)c1.[H]/N=C(\N)SCc1cccc(Br)c1
InChIInChI=1S/2C8H9BrN2S.C7H6Br2.C7H7BrO.2BrH/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;8-5-6-2-1-3-7(9)4-6;8-7-3-1-2-6(4-7)5-9;;/h2*1-4H,5H2,(H3,10,11);1-4H,5H2;1-4,9H,5H2;2*1H
InChIKeyURUZZYOJRIFZMX-UHFFFAOYSA-N
XLogP11.59
TPSA119.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.08
LogP ≤ 511.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
benzyl carbamimidothioate;hydron;iodide
CID 174804173
(3-pent-2-ynylphenyl)methyl carbamimidothioate
CID 91399687
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
[(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate
CID 67025440
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
[2,2-bis[(3-bromophenyl)methylsulfanyl]-1-[dimethyl(phenyl)silyl]ethenyl]-dimethyl-phenylsilane
CID 122379378
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
2-[(3-bromophenyl)methylsulfanyl]propanamide
CID 47095045
[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
CID 57174195

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide?
The IUPAC name of 1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide (CID 158566563) is 1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide.
What is the SMILES notation for 1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide?
The canonical SMILES for 1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide is Br.Br.BrCc1cccc(Br)c1.OCc1cccc(Br)c1.[H]/N=C(\N)SCc1cccc(Br)c1.[H]/N=C(\N)SCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide?
The InChIKey is URUZZYOJRIFZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9BrN2S.C7H6Br2.C7H7BrO.2BrH/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;8-5-6-2-1-3-7(9)4-6;8-7-3-1-2-6(4-7)5-9;;/h2*1-4H,5H2,(H3,10,11);1-4H,5H2;1-4,9H,5H2;2*1H.
What are the key properties of 1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide?
1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide has a molecular weight of 1089.08 g/mol, XLogP of 11.59, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide is sourced from PubChem (CID 158566563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).