[(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C20H20N2O2S — CID 90876330

IUPAC[(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=S)NCC1C(=O)OC(c1ccccc1)c1ccccc1C
InChIInChI=1S/C20H20N2O2S/c1-13-8-6-7-11-16(13)18(15-9-4-3-5-10-15)24-19(23)17-12-21-20(25)22-14(17)2/h3-11,17-18H,12H2,1-2H3,(H,21,25)
InChIKeyQQPNXADOEOJDRI-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.59
Rot. Bonds4

About [(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

[(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90876330) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is [(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90876330
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name[(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=S)NCC1C(=O)OC(c1ccccc1)c1ccccc1C
InChIInChI=1S/C20H20N2O2S/c1-13-8-6-7-11-16(13)18(15-9-4-3-5-10-15)24-19(23)17-12-21-20(25)22-14(17)2/h3-11,17-18H,12H2,1-2H3,(H,21,25)
InChIKeyQQPNXADOEOJDRI-UHFFFAOYSA-N
XLogP3.59
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415
benzhydryl cyclobutanecarboxylate
CID 134016551
benzhydryl cyclohexanecarboxylate
CID 11254888
N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
CID 4601
[phenyl(pyridin-4-yl)methyl] 2-methylcyclopropane-1-carboxylate
CID 75405434
2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90693424
[(R)-phenyl(pyridin-2-yl)methyl] cyclobutanecarboxylate
CID 95916441
CID 175409940
CID 175409940
1-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]imidazole
CID 171986268
2-methyl-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 100583680
1,3-bis(2-methylphenyl)-1-phenylpropan-2-one
CID 15504285
benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 174345017

Frequently Asked Questions

What is the IUPAC name of [(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90876330) is [(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC1=NC(=S)NCC1C(=O)OC(c1ccccc1)c1ccccc1C.
What is the InChIKey of [(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QQPNXADOEOJDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-8-6-7-11-16(13)18(15-9-4-3-5-10-15)24-19(23)17-12-21-20(25)22-14(17)2/h3-11,17-18H,12H2,1-2H3,(H,21,25).
What are the key properties of [(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
[(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90876330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).