benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C15H16ClN3O3S2 — CID 162396807

IUPACbenzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCSc1nc(Cl)cc(CS(C)(=O)=NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C15H16ClN3O3S2/c1-23-14-17-12(8-13(16)18-14)10-24(2,21)19-15(20)22-9-11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3
InChIKeyOGKRHCZNMULWGY-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.79
Rot. Bonds5

About benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate

benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 162396807) has the molecular formula C15H16ClN3O3S2 and a molecular weight of 385.90 g/mol. Its IUPAC name is benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID162396807
Molecular FormulaC15H16ClN3O3S2
Molecular Weight385.90 g/mol
Exact Mass385.03
IUPAC Namebenzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCSc1nc(Cl)cc(CS(C)(=O)=NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C15H16ClN3O3S2/c1-23-14-17-12(8-13(16)18-14)10-24(2,21)19-15(20)22-9-11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3
InChIKeyOGKRHCZNMULWGY-UHFFFAOYSA-N
XLogP3.79
TPSA81.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 162396807) is benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CSc1nc(Cl)cc(CS(C)(=O)=NC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is OGKRHCZNMULWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S2/c1-23-14-17-12(8-13(16)18-14)10-24(2,21)19-15(20)22-9-11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3.
What are the key properties of benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 385.90 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 162396807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).