(2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate

C23H17Cl2N3O2S — CID 13102984

IUPAC(2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate
SMILESCN(/C(=N/c1ccccc1)SCc1c(Cl)cccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H17Cl2N3O2S/c1-27(28-21(29)16-10-5-6-11-17(16)22(28)30)23(26-15-8-3-2-4-9-15)31-14-18-19(24)12-7-13-20(18)25/h2-13H,14H2,1H3/b26-23-
InChIKeyQDEBCYDENWIWGR-RWEWTDSWSA-N
MW470.38 g/mol
LogP6.06
Rot. Bonds4

About (2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate

(2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate (PubChem CID 13102984) has the molecular formula C23H17Cl2N3O2S and a molecular weight of 470.38 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate
PubChem CID13102984
Molecular FormulaC23H17Cl2N3O2S
Molecular Weight470.38 g/mol
Exact Mass469.04
IUPAC Name(2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate
SMILESCN(/C(=N/c1ccccc1)SCc1c(Cl)cccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H17Cl2N3O2S/c1-27(28-21(29)16-10-5-6-11-17(16)22(28)30)23(26-15-8-3-2-4-9-15)31-14-18-19(24)12-7-13-20(18)25/h2-13H,14H2,1H3/b26-23-
InChIKeyQDEBCYDENWIWGR-RWEWTDSWSA-N
XLogP6.06
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide
CID 12768104
(1,3-dioxoisoindol-2-yl)-methylcarbamic acid
CID 70639006
2-[2-(2,6-dichlorophenyl)ethyl]isoindole-1,3-dione
CID 126721012
N-(1,3-dioxoisoindol-2-yl)-N-methyl-2-methylsulfinylbenzamide
CID 168908039
(2,6-dichlorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776421
[[anilino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]amino]methylidene-dimethylazanium
CID 2764720
N-(1,3-dioxoisoindol-2-yl)-2-methoxy-N-methylbenzamide
CID 168908077
2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione
CID 86117514
2-(2,6-dichlorophenyl)-N-(N'-phenylcarbamimidoyl)acetamide
CID 135405955
[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]azanium
CID 3733113
2-[(3-chloro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 59323393
2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9422597

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate?
The IUPAC name of (2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate (CID 13102984) is (2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate?
The canonical SMILES for (2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate is CN(/C(=N/c1ccccc1)SCc1c(Cl)cccc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate?
The InChIKey is QDEBCYDENWIWGR-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2S/c1-27(28-21(29)16-10-5-6-11-17(16)22(28)30)23(26-15-8-3-2-4-9-15)31-14-18-19(24)12-7-13-20(18)25/h2-13H,14H2,1H3/b26-23-.
What are the key properties of (2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate?
(2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate has a molecular weight of 470.38 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate is sourced from PubChem (CID 13102984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).