methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide

C17H16IN3O2S — CID 12768104

IUPACmethyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide
SMILESCS/C(=N\c1ccccc1)N(C)N1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C17H15N3O2S.HI/c1-19(17(23-2)18-12-8-4-3-5-9-12)20-15(21)13-10-6-7-11-14(13)16(20)22;/h3-11H,1-2H3;1H/b18-17-;
InChIKeyZBDQDRHSJYGPSQ-YBFBCAGJSA-N
MW453.31 g/mol
LogP3.80
Rot. Bonds2

About methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide

methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide (PubChem CID 12768104) has the molecular formula C17H16IN3O2S and a molecular weight of 453.31 g/mol. Its IUPAC name is methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide
PubChem CID12768104
Molecular FormulaC17H16IN3O2S
Molecular Weight453.31 g/mol
Exact Mass453.00
IUPAC Namemethyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide
SMILESCS/C(=N\c1ccccc1)N(C)N1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C17H15N3O2S.HI/c1-19(17(23-2)18-12-8-4-3-5-9-12)20-15(21)13-10-6-7-11-14(13)16(20)22;/h3-11H,1-2H3;1H/b18-17-;
InChIKeyZBDQDRHSJYGPSQ-YBFBCAGJSA-N
XLogP3.80
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 53.80
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide 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

(2,6-dichlorophenyl)methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate
CID 13102984
(1,3-dioxoisoindol-2-yl)-methylcarbamic acid
CID 70639006
N-(1,3-dioxoisoindol-2-yl)-N-methyl-2-methylsulfinylbenzamide
CID 168908039
N-(1,3-dioxoisoindol-2-yl)-2-methoxy-N-methylbenzamide
CID 168908077
2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9422597
N,N-dimethyl-2-phenyl-2-phenyliminoacetamide
CID 11736863
methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide
CID 117067087
N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide
CID 139187245
N-(1,3-dioxoisoindol-2-yl)-N-(2-methylsulfanylethyl)propanamide
CID 155720606
3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid
CID 60987323
2-(dimethylamino)-4H-isoquinoline-1,3-dione
CID 13362905
S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155280964

Frequently Asked Questions

What is the IUPAC name of methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide?
The IUPAC name of methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide (CID 12768104) is methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide?
The canonical SMILES for methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide is CS/C(=N\c1ccccc1)N(C)N1C(=O)c2ccccc2C1=O.I.
What is the InChIKey of methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide?
The InChIKey is ZBDQDRHSJYGPSQ-YBFBCAGJSA-N. The full InChI is InChI=1S/C17H15N3O2S.HI/c1-19(17(23-2)18-12-8-4-3-5-9-12)20-15(21)13-10-6-7-11-14(13)16(20)22;/h3-11H,1-2H3;1H/b18-17-;.
What are the key properties of methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide?
methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide has a molecular weight of 453.31 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide is sourced from PubChem (CID 12768104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).