benzylthiourea;5-bromo-2-methylbenzenesulfonic acid

C15H17BrN2O3S2 — CID 71444425

IUPACbenzylthiourea;5-bromo-2-methylbenzenesulfonic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)O.NC(=S)NCc1ccccc1
InChIInChI=1S/C8H10N2S.C7H7BrO3S/c9-8(11)10-6-7-4-2-1-3-5-7;1-5-2-3-6(8)4-7(5)12(9,10)11/h1-5H,6H2,(H3,9,10,11);2-4H,1H3,(H,9,10,11)
InChIKeyMDHYEWOXXQYFSF-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.02
Rot. Bonds3

About benzylthiourea;5-bromo-2-methylbenzenesulfonic acid

benzylthiourea;5-bromo-2-methylbenzenesulfonic acid (PubChem CID 71444425) has the molecular formula C15H17BrN2O3S2 and a molecular weight of 417.35 g/mol. Its IUPAC name is benzylthiourea;5-bromo-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzylthiourea;5-bromo-2-methylbenzenesulfonic acid
PubChem CID71444425
Molecular FormulaC15H17BrN2O3S2
Molecular Weight417.35 g/mol
Exact Mass415.99
IUPAC Namebenzylthiourea;5-bromo-2-methylbenzenesulfonic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)O.NC(=S)NCc1ccccc1
InChIInChI=1S/C8H10N2S.C7H7BrO3S/c9-8(11)10-6-7-4-2-1-3-5-7;1-5-2-3-6(8)4-7(5)12(9,10)11/h1-5H,6H2,(H3,9,10,11);2-4H,1H3,(H,9,10,11)
InChIKeyMDHYEWOXXQYFSF-UHFFFAOYSA-N
XLogP3.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium;benzylthiourea;hydride
CID 173079334
2-[(5-bromo-2-methylphenyl)sulfonylamino]benzamide
CID 17412326
2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
CID 43240842
(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
CID 86738996
5-bromo-N,2-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 61068907
N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801
[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
CID 87439474
N-[(4-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 46203552
N-(2-amino-2-methylpropyl)-5-bromo-2-methylbenzenesulfonamide
CID 115303519
5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide
CID 60539837
5-(2-bromoethylcarbamothioyl)-2-methylbenzenesulfonic acid
CID 20688647
N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 5117432

Frequently Asked Questions

What is the IUPAC name of benzylthiourea;5-bromo-2-methylbenzenesulfonic acid?
The IUPAC name of benzylthiourea;5-bromo-2-methylbenzenesulfonic acid (CID 71444425) is benzylthiourea;5-bromo-2-methylbenzenesulfonic acid.
What is the SMILES notation for benzylthiourea;5-bromo-2-methylbenzenesulfonic acid?
The canonical SMILES for benzylthiourea;5-bromo-2-methylbenzenesulfonic acid is Cc1ccc(Br)cc1S(=O)(=O)O.NC(=S)NCc1ccccc1.
What is the InChIKey of benzylthiourea;5-bromo-2-methylbenzenesulfonic acid?
The InChIKey is MDHYEWOXXQYFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S.C7H7BrO3S/c9-8(11)10-6-7-4-2-1-3-5-7;1-5-2-3-6(8)4-7(5)12(9,10)11/h1-5H,6H2,(H3,9,10,11);2-4H,1H3,(H,9,10,11).
What are the key properties of benzylthiourea;5-bromo-2-methylbenzenesulfonic acid?
benzylthiourea;5-bromo-2-methylbenzenesulfonic acid has a molecular weight of 417.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylthiourea;5-bromo-2-methylbenzenesulfonic acid is sourced from PubChem (CID 71444425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).