[2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium

C16H17BrN3OS+ — CID 4164224

IUPAC[2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
SMILESCNC(=S)N[NH+]=Cc1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3OS/c1-18-16(22)20-19-10-13-4-2-3-5-15(13)21-11-12-6-8-14(17)9-7-12/h2-10H,11H2,1H3,(H2,18,20,22)/p+1
InChIKeyJUKGSHLWHRGFDV-UHFFFAOYSA-O
MW379.30 g/mol
LogP1.54
Rot. Bonds5

About [2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium

[2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium (PubChem CID 4164224) has the molecular formula C16H17BrN3OS+ and a molecular weight of 379.30 g/mol. Its IUPAC name is [2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
PubChem CID4164224
Molecular FormulaC16H17BrN3OS+
Molecular Weight379.30 g/mol
Exact Mass378.03
IUPAC Name[2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
SMILESCNC(=S)N[NH+]=Cc1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3OS/c1-18-16(22)20-19-10-13-4-2-3-5-15(13)21-11-12-6-8-14(17)9-7-12/h2-10H,11H2,1H3,(H2,18,20,22)/p+1
InChIKeyJUKGSHLWHRGFDV-UHFFFAOYSA-O
XLogP1.54
TPSA47.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

[2-[(4-chlorophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4159500
(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium
CID 4164230
[3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4137194
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium
CID 5211816
(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3542081
[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3568111
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 96886048
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110338538
1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 110340920
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 3555583

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium?
The IUPAC name of [2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium (CID 4164224) is [2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium.
What is the SMILES notation for [2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium?
The canonical SMILES for [2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium is CNC(=S)N[NH+]=Cc1ccccc1OCc1ccc(Br)cc1.
What is the InChIKey of [2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium?
The InChIKey is JUKGSHLWHRGFDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16BrN3OS/c1-18-16(22)20-19-10-13-4-2-3-5-15(13)21-11-12-6-8-14(17)9-7-12/h2-10H,11H2,1H3,(H2,18,20,22)/p+1.
What are the key properties of [2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium?
[2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium has a molecular weight of 379.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium is sourced from PubChem (CID 4164224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).