O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate

C21H22N2O4S2 — CID 58459704

IUPACO-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate
SMILESCN(CC(=O)CC(=O)CN(C)C(=S)Oc1ccccc1)C(=S)Oc1ccccc1
InChIInChI=1S/C21H22N2O4S2/c1-22(20(28)26-18-9-5-3-6-10-18)14-16(24)13-17(25)15-23(2)21(29)27-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3
InChIKeyGMLWSURGQFDRMO-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.11
Rot. Bonds8

About O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate

O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate (PubChem CID 58459704) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate.

Molecular Properties

Compound NameO-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate
PubChem CID58459704
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC NameO-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate
SMILESCN(CC(=O)CC(=O)CN(C)C(=S)Oc1ccccc1)C(=S)Oc1ccccc1
InChIInChI=1S/C21H22N2O4S2/c1-22(20(28)26-18-9-5-3-6-10-18)14-16(24)13-17(25)15-23(2)21(29)27-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3
InChIKeyGMLWSURGQFDRMO-UHFFFAOYSA-N
XLogP3.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-phenyl N,N-dimethylcarbamothioate;propane
CID 145493124
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate
CID 100998038
phenyl acetate;propan-1-ol
CID 70298210
phenyl acetate;hydroiodide
CID 172788123
phenyl N-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamate
CID 60636579
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
methyl N-methyl-N-(methylcarbamothioyl)carbamate;phenyl N-methyl-N-(methylcarbamothioyl)carbamate
CID 157154650
phenyl 3-(ethylamino)-3-sulfanylidenepropanoate
CID 101436969
phenyl N-(ethylsulfanylmethyl)-N-methylcarbamate
CID 22245503
phenyl N-methyl-N-prop-2-ynylcarbamate
CID 21388381

Frequently Asked Questions

What is the IUPAC name of O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate?
The IUPAC name of O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate (CID 58459704) is O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate.
What is the SMILES notation for O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate?
The canonical SMILES for O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate is CN(CC(=O)CC(=O)CN(C)C(=S)Oc1ccccc1)C(=S)Oc1ccccc1.
What is the InChIKey of O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate?
The InChIKey is GMLWSURGQFDRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-22(20(28)26-18-9-5-3-6-10-18)14-16(24)13-17(25)15-23(2)21(29)27-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3.
What are the key properties of O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate?
O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate has a molecular weight of 430.55 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate is sourced from PubChem (CID 58459704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).