(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

C12H15BrN3O2S+ — CID 135615689

IUPAC(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N/[NH+]=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C12H14BrN3O2S/c1-3-4-14-12(19)16-15-7-8-5-9(13)11(17)10(6-8)18-2/h3,5-7,17H,1,4H2,2H3,(H2,14,16,19)/p+1/b15-7+
InChIKeyCAAHWNCPXOWYLT-VIZOYTHASA-O
MW345.24 g/mol
LogP0.23
Rot. Bonds5

About (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (PubChem CID 135615689) has the molecular formula C12H15BrN3O2S+ and a molecular weight of 345.24 g/mol. Its IUPAC name is (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
PubChem CID135615689
Molecular FormulaC12H15BrN3O2S+
Molecular Weight345.24 g/mol
Exact Mass344.01
IUPAC Name(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N/[NH+]=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C12H14BrN3O2S/c1-3-4-14-12(19)16-15-7-8-5-9(13)11(17)10(6-8)18-2/h3,5-7,17H,1,4H2,2H3,(H2,14,16,19)/p+1/b15-7+
InChIKeyCAAHWNCPXOWYLT-VIZOYTHASA-O
XLogP0.23
TPSA67.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 50.23
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': 'isolated_alkene', '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

1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135615690
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 135715669
(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium
CID 3622820
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 5211818
(4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4194942
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 4237035
(4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 3509626
(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4195076
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 2789867
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135704553
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663072

Frequently Asked Questions

What is the IUPAC name of (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The IUPAC name of (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (CID 135615689) is (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.
What is the SMILES notation for (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The canonical SMILES for (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium is C=CCNC(=S)N/[NH+]=C/c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The InChIKey is CAAHWNCPXOWYLT-VIZOYTHASA-O. The full InChI is InChI=1S/C12H14BrN3O2S/c1-3-4-14-12(19)16-15-7-8-5-9(13)11(17)10(6-8)18-2/h3,5-7,17H,1,4H2,2H3,(H2,14,16,19)/p+1/b15-7+.
What are the key properties of (E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium has a molecular weight of 345.24 g/mol, XLogP of 0.23, 5 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-(prop-2-enylcarbamothioylamino)azanium is sourced from PubChem (CID 135615689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).