methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate

C9H9BrN2OS2 — CID 177412067

IUPACmethyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/c1ccc(Br)cc1O
InChIInChI=1S/C9H9BrN2OS2/c1-15-9(14)12-11-5-6-2-3-7(10)4-8(6)13/h2-5,13H,1H3,(H,12,14)/b11-5+
InChIKeyCECOXGGEOQLPDY-VZUCSPMQSA-N
MW305.22 g/mol
LogP2.73
Rot. Bonds2

About methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate

methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate (PubChem CID 177412067) has the molecular formula C9H9BrN2OS2 and a molecular weight of 305.22 g/mol. Its IUPAC name is methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate
PubChem CID177412067
Molecular FormulaC9H9BrN2OS2
Molecular Weight305.22 g/mol
Exact Mass303.93
IUPAC Namemethyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/c1ccc(Br)cc1O
InChIInChI=1S/C9H9BrN2OS2/c1-15-9(14)12-11-5-6-2-3-7(10)4-8(6)13/h2-5,13H,1H3,(H,12,14)/b11-5+
InChIKeyCECOXGGEOQLPDY-VZUCSPMQSA-N
XLogP2.73
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate with MolForge

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Related Compounds

3,5-dibromo-N-[(Z)-(4-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 137362064
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533445
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213
4,5-dibromo-N-[(4-bromo-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 142499246
methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate
CID 163408586
5-bromo-2-[2-[(4-bromo-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 3089504
copper;bis(methyl N-(benzylideneamino)carbamodithioate)
CID 50910613
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
4-bromo-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135511246
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
5-bromo-2-chloro-N-[(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 135455727

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate (CID 177412067) is methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate is CSC(=S)N/N=C/c1ccc(Br)cc1O.
What is the InChIKey of methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate?
The InChIKey is CECOXGGEOQLPDY-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H9BrN2OS2/c1-15-9(14)12-11-5-6-2-3-7(10)4-8(6)13/h2-5,13H,1H3,(H,12,14)/b11-5+.
What are the key properties of methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate?
methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate has a molecular weight of 305.22 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 177412067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).