1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C17H20N4O2S — CID 100778338

IUPAC1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(Oc2ccccc2)nc(NC(=S)NC[C@@H]2CCCO2)n1
InChIInChI=1S/C17H20N4O2S/c1-12-10-15(23-13-6-3-2-4-7-13)20-16(19-12)21-17(24)18-11-14-8-5-9-22-14/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H2,18,19,20,21,24)/t14-/m0/s1
InChIKeyIKWJSGGEJYZPCA-AWEZNQCLSA-N
MW344.44 g/mol
LogP3.04
Rot. Bonds5

About 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 100778338) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID100778338
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(Oc2ccccc2)nc(NC(=S)NC[C@@H]2CCCO2)n1
InChIInChI=1S/C17H20N4O2S/c1-12-10-15(23-13-6-3-2-4-7-13)20-16(19-12)21-17(24)18-11-14-8-5-9-22-14/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H2,18,19,20,21,24)/t14-/m0/s1
InChIKeyIKWJSGGEJYZPCA-AWEZNQCLSA-N
XLogP3.04
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 133254538
1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100778276
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778312
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197449
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[(1R)-1-phenylethyl]thiourea
CID 100785225
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254511
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 125047108
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254489
1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17089574
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778265

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 100778338) is 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cc(Oc2ccccc2)nc(NC(=S)NC[C@@H]2CCCO2)n1.
What is the InChIKey of 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is IKWJSGGEJYZPCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-12-10-15(23-13-6-3-2-4-7-13)20-16(19-12)21-17(24)18-11-14-8-5-9-22-14/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H2,18,19,20,21,24)/t14-/m0/s1.
What are the key properties of 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 344.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 100778338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).