[3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium

C16H17BrN3OS+ — CID 4137194

IUPAC[3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
SMILESCNC(=S)N[NH+]=Cc1cccc(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrN3OS/c1-18-16(22)20-19-10-13-3-2-4-15(9-13)21-11-12-5-7-14(17)8-6-12/h2-10H,11H2,1H3,(H2,18,20,22)/p+1
InChIKeyHSDIDGLJHODJAB-UHFFFAOYSA-O
MW379.30 g/mol
LogP1.54
Rot. Bonds5

About [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium

[3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium (PubChem CID 4137194) has the molecular formula C16H17BrN3OS+ and a molecular weight of 379.30 g/mol. Its IUPAC name is [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
PubChem CID4137194
Molecular FormulaC16H17BrN3OS+
Molecular Weight379.30 g/mol
Exact Mass378.03
IUPAC Name[3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
SMILESCNC(=S)N[NH+]=Cc1cccc(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrN3OS/c1-18-16(22)20-19-10-13-3-2-4-15(9-13)21-11-12-5-7-14(17)8-6-12/h2-10H,11H2,1H3,(H2,18,20,22)/p+1
InChIKeyHSDIDGLJHODJAB-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'}

Analyze [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4164224
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4517675
2-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 110338183
(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3680298
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336
(1S)-1-[3-[(4-bromophenyl)methoxy]phenyl]ethanol
CID 78933407
N-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 126375359
N-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 6294964
[2-[(4-chlorophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4159500
2-(4-bromophenyl)-N-[(Z)-[3-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 98050626

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium?
The IUPAC name of [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium (CID 4137194) is [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium.
What is the SMILES notation for [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium?
The canonical SMILES for [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium is CNC(=S)N[NH+]=Cc1cccc(OCc2ccc(Br)cc2)c1.
What is the InChIKey of [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium?
The InChIKey is HSDIDGLJHODJAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16BrN3OS/c1-18-16(22)20-19-10-13-3-2-4-15(9-13)21-11-12-5-7-14(17)8-6-12/h2-10H,11H2,1H3,(H2,18,20,22)/p+1.
What are the key properties of [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium?
[3-[(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 [3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium is sourced from PubChem (CID 4137194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).