carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium

C10H12Cl2N3OS+ — CID 135781345

IUPACcarbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium
SMILESC[N+](C)(/N=C/c1cc(Cl)cc(Cl)c1O)C(N)=S
InChIInChI=1S/C10H11Cl2N3OS/c1-15(2,10(13)17)14-5-6-3-7(11)4-8(12)9(6)16/h3-5H,1-2H3,(H2-,13,14,16,17)/p+1
InChIKeySTRCJSZOMLKLQX-UHFFFAOYSA-O
MW293.20 g/mol
LogP2.35
Rot. Bonds2

About carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium

carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium (PubChem CID 135781345) has the molecular formula C10H12Cl2N3OS+ and a molecular weight of 293.20 g/mol. Its IUPAC name is carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium.

Molecular Properties

Compound Namecarbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium
PubChem CID135781345
Molecular FormulaC10H12Cl2N3OS+
Molecular Weight293.20 g/mol
Exact Mass292.01
IUPAC Namecarbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium
SMILESC[N+](C)(/N=C/c1cc(Cl)cc(Cl)c1O)C(N)=S
InChIInChI=1S/C10H11Cl2N3OS/c1-15(2,10(13)17)14-5-6-3-7(11)4-8(12)9(6)16/h3-5H,1-2H3,(H2-,13,14,16,17)/p+1
InChIKeySTRCJSZOMLKLQX-UHFFFAOYSA-O
XLogP2.35
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-[(E)-hydrazinylidenemethyl]phenol
CID 135445572
2,4-dichloro-6-[[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 3279697
[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 793144
2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylphenol
CID 590757
2,4-dichloro-6-[(3,5-dimethylphenyl)iminomethyl]phenol
CID 709091
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea
CID 135781426
2,4-dichloro-6-[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol
CID 3884626
1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 2798082
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445523
2,4-dichloro-6-[[(1R,2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 2265555
2,4-dichloro-6-[(2,5-dimethylphenyl)iminomethyl]phenol
CID 710319
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135487591

Frequently Asked Questions

What is the IUPAC name of carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium?
The IUPAC name of carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium (CID 135781345) is carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium.
What is the SMILES notation for carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium?
The canonical SMILES for carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium is C[N+](C)(/N=C/c1cc(Cl)cc(Cl)c1O)C(N)=S.
What is the InChIKey of carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium?
The InChIKey is STRCJSZOMLKLQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11Cl2N3OS/c1-15(2,10(13)17)14-5-6-3-7(11)4-8(12)9(6)16/h3-5H,1-2H3,(H2-,13,14,16,17)/p+1.
What are the key properties of carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium?
carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium has a molecular weight of 293.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium is sourced from PubChem (CID 135781345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).