(2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate

C15H15BrN2OS — CID 8776508

IUPAC(2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
SMILESCOc1ccccc1/N=C(\N)SCc1ccccc1Br
InChIInChI=1S/C15H15BrN2OS/c1-19-14-9-5-4-8-13(14)18-15(17)20-10-11-6-2-3-7-12(11)16/h2-9H,10H2,1H3,(H2,17,18)
InChIKeyLMEOHTVWISORKR-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.34
Rot. Bonds4

About (2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate

(2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate (PubChem CID 8776508) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is (2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name(2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
PubChem CID8776508
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name(2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
SMILESCOc1ccccc1/N=C(\N)SCc1ccccc1Br
InChIInChI=1S/C15H15BrN2OS/c1-19-14-9-5-4-8-13(14)18-15(17)20-10-11-6-2-3-7-12(11)16/h2-9H,10H2,1H3,(H2,17,18)
InChIKeyLMEOHTVWISORKR-UHFFFAOYSA-N
XLogP4.34
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776504
(2,4-dichlorophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776469
(2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775307
(2-bromophenyl)methyl N'-aminocarbamimidothioate
CID 77060781
1-bromo-2-[(2-methoxyphenyl)methyl]benzene
CID 165410095
(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775867
(4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 8775208
2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776496
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
1-(2-bromophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 61261607
benzyl N'-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611953

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
The IUPAC name of (2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate (CID 8776508) is (2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for (2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
The canonical SMILES for (2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate is COc1ccccc1/N=C(\N)SCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
The InChIKey is LMEOHTVWISORKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-19-14-9-5-4-8-13(14)18-15(17)20-10-11-6-2-3-7-12(11)16/h2-9H,10H2,1H3,(H2,17,18).
What are the key properties of (2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate?
(2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate has a molecular weight of 351.27 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 8776508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).