N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride

C16H11Cl2N3S — CID 174096347

IUPACN'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride
SMILESC=N/C(Cl)=N/C(=NCCl)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C16H11Cl2N3S/c1-19-16(18)21-15(20-9-17)10-6-7-14-12(8-10)11-4-2-3-5-13(11)22-14/h2-8H,1,9H2/b20-15?,21-16+
InChIKeyVBNWZQKPLZILOB-HDHOUHMTSA-N
MW348.26 g/mol
LogP5.29
Rot. Bonds2

About N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride

N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride (PubChem CID 174096347) has the molecular formula C16H11Cl2N3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride.

Molecular Properties

Compound NameN'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride
PubChem CID174096347
Molecular FormulaC16H11Cl2N3S
Molecular Weight348.26 g/mol
Exact Mass347.01
IUPAC NameN'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride
SMILESC=N/C(Cl)=N/C(=NCCl)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C16H11Cl2N3S/c1-19-16(18)21-15(20-9-17)10-6-7-14-12(8-10)11-4-2-3-5-13(11)22-14/h2-8H,1,9H2/b20-15?,21-16+
InChIKeyVBNWZQKPLZILOB-HDHOUHMTSA-N
XLogP5.29
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.26
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride
CID 174096408
1-dibenzothiophen-2-yl-2-(dimethylamino)ethanone
CID 170895942
N'-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-ylmethyl)-N-methylidenedibenzothiophene-2-carboximidamide;ethene;ethylbenzene
CID 145276378
4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid
CID 157463004
N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide
CID 170252550
dibenzothiophene;formaldehyde
CID 20556925
dibenzothiophene;methane
CID 162233710
2-(N-hydroxy-C-methylcarbonimidoyl)thioxanthen-9-one
CID 170993623
[3-(hydroxymethyl)dibenzothiophen-2-yl]methanol
CID 135080491
(3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine
CID 139484211
[2-(dibenzothiophene-2-carbonyl)phenyl]-(4-methylphenyl)methanone
CID 71619385
2-bromodibenzothiophene;dibenzothiophene
CID 158379286

Frequently Asked Questions

What is the IUPAC name of N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride?
The IUPAC name of N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride (CID 174096347) is N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride.
What is the SMILES notation for N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride?
The canonical SMILES for N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride is C=N/C(Cl)=N/C(=NCCl)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride?
The InChIKey is VBNWZQKPLZILOB-HDHOUHMTSA-N. The full InChI is InChI=1S/C16H11Cl2N3S/c1-19-16(18)21-15(20-9-17)10-6-7-14-12(8-10)11-4-2-3-5-13(11)22-14/h2-8H,1,9H2/b20-15?,21-16+.
What are the key properties of N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride?
N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride has a molecular weight of 348.26 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride is sourced from PubChem (CID 174096347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).