1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide

C21H16ClN3S — CID 146330763

IUPAC1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide
SMILESC/N=C(/N=C(\N)c1ccc(Cl)c2c1sc1ccccc12)c1ccccc1
InChIInChI=1S/C21H16ClN3S/c1-24-21(13-7-3-2-4-8-13)25-20(23)15-11-12-16(22)18-14-9-5-6-10-17(14)26-19(15)18/h2-12H,1H3,(H2,23,24,25)
InChIKeyVEUKZRIMDXAWKO-UHFFFAOYSA-N
MW377.90 g/mol
LogP5.49
Rot. Bonds2

About 1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide

1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide (PubChem CID 146330763) has the molecular formula C21H16ClN3S and a molecular weight of 377.90 g/mol. Its IUPAC name is 1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide.

Molecular Properties

Compound Name1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide
PubChem CID146330763
Molecular FormulaC21H16ClN3S
Molecular Weight377.90 g/mol
Exact Mass377.08
IUPAC Name1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide
SMILESC/N=C(/N=C(\N)c1ccc(Cl)c2c1sc1ccccc12)c1ccccc1
InChIInChI=1S/C21H16ClN3S/c1-24-21(13-7-3-2-4-8-13)25-20(23)15-11-12-16(22)18-14-9-5-6-10-17(14)26-19(15)18/h2-12H,1H3,(H2,23,24,25)
InChIKeyVEUKZRIMDXAWKO-UHFFFAOYSA-N
XLogP5.49
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.90
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide?
The IUPAC name of 1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide (CID 146330763) is 1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide.
What is the SMILES notation for 1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide?
The canonical SMILES for 1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide is C/N=C(/N=C(\N)c1ccc(Cl)c2c1sc1ccccc12)c1ccccc1.
What is the InChIKey of 1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide?
The InChIKey is VEUKZRIMDXAWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3S/c1-24-21(13-7-3-2-4-8-13)25-20(23)15-11-12-16(22)18-14-9-5-6-10-17(14)26-19(15)18/h2-12H,1H3,(H2,23,24,25).
What are the key properties of 1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide?
1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide has a molecular weight of 377.90 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide is sourced from PubChem (CID 146330763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).