methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate

C13H17N3O2S — CID 54300700

IUPACmethyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
SMILESCOC(=O)NC1=NCCC(c2ccc(SC)cc2)N1
InChIInChI=1S/C13H17N3O2S/c1-18-13(17)16-12-14-8-7-11(15-12)9-3-5-10(19-2)6-4-9/h3-6,11H,7-8H2,1-2H3,(H2,14,15,16,17)
InChIKeySDYVJLNTUFGTLP-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.15
Rot. Bonds2

About methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate

methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate (PubChem CID 54300700) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
PubChem CID54300700
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
SMILESCOC(=O)NC1=NCCC(c2ccc(SC)cc2)N1
InChIInChI=1S/C13H17N3O2S/c1-18-13(17)16-12-14-8-7-11(15-12)9-3-5-10(19-2)6-4-9/h3-6,11H,7-8H2,1-2H3,(H2,14,15,16,17)
InChIKeySDYVJLNTUFGTLP-UHFFFAOYSA-N
XLogP2.15
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
The IUPAC name of methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate (CID 54300700) is methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
The canonical SMILES for methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate is COC(=O)NC1=NCCC(c2ccc(SC)cc2)N1.
What is the InChIKey of methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
The InChIKey is SDYVJLNTUFGTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-18-13(17)16-12-14-8-7-11(15-12)9-3-5-10(19-2)6-4-9/h3-6,11H,7-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate has a molecular weight of 279.37 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate is sourced from PubChem (CID 54300700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).