(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium

C15H15BrN3O2S+ — CID 135715669

IUPAC(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cc(/C=[NH+]/NC(=S)Nc2ccccc2)cc(Br)c1O
InChIInChI=1S/C15H14BrN3O2S/c1-21-13-8-10(7-12(16)14(13)20)9-17-19-15(22)18-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,18,19,22)/p+1/b17-9+
InChIKeyZGSCMWJWYZRLKW-RQZCQDPDSA-O
MW381.28 g/mol
LogP1.56
Rot. Bonds4

About (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium

(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 135715669) has the molecular formula C15H15BrN3O2S+ and a molecular weight of 381.28 g/mol. Its IUPAC name is (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
PubChem CID135715669
Molecular FormulaC15H15BrN3O2S+
Molecular Weight381.28 g/mol
Exact Mass380.01
IUPAC Name(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cc(/C=[NH+]/NC(=S)Nc2ccccc2)cc(Br)c1O
InChIInChI=1S/C15H14BrN3O2S/c1-21-13-8-10(7-12(16)14(13)20)9-17-19-15(22)18-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,18,19,22)/p+1/b17-9+
InChIKeyZGSCMWJWYZRLKW-RQZCQDPDSA-O
XLogP1.56
TPSA67.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

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Related Compounds

(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663072
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 135615689
(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3680298
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 4278394
[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 5053312
(4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652016
(2-hydroxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652022
[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3663053
[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3668746
[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679852
[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679862
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789

Frequently Asked Questions

What is the IUPAC name of (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium (CID 135715669) is (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium is COc1cc(/C=[NH+]/NC(=S)Nc2ccccc2)cc(Br)c1O.
What is the InChIKey of (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is ZGSCMWJWYZRLKW-RQZCQDPDSA-O. The full InChI is InChI=1S/C15H14BrN3O2S/c1-21-13-8-10(7-12(16)14(13)20)9-17-19-15(22)18-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,18,19,22)/p+1/b17-9+.
What are the key properties of (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium?
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium has a molecular weight of 381.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 135715669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).