1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea

C14H23N5OS — CID 100776557

IUPAC1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
SMILESCc1cc(N2CCOCC2)nc(NC(=S)NC(C)(C)C)n1
InChIInChI=1S/C14H23N5OS/c1-10-9-11(19-5-7-20-8-6-19)16-12(15-10)17-13(21)18-14(2,3)4/h9H,5-8H2,1-4H3,(H2,15,16,17,18,21)
InChIKeyRAKAWRLFXSRGNL-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.71
Rot. Bonds2

About 1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea

1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea (PubChem CID 100776557) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
PubChem CID100776557
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
SMILESCc1cc(N2CCOCC2)nc(NC(=S)NC(C)(C)C)n1
InChIInChI=1S/C14H23N5OS/c1-10-9-11(19-5-7-20-8-6-19)16-12(15-10)17-13(21)18-14(2,3)4/h9H,5-8H2,1-4H3,(H2,15,16,17,18,21)
InChIKeyRAKAWRLFXSRGNL-UHFFFAOYSA-N
XLogP1.71
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.71
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-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100776350
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777795
1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133154597
1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100776580
1-tert-butyl-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125048160
1-[(4-methoxyphenyl)methyl]-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100781282
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-ethylthiourea
CID 100774008
1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100776160
4-methyl-N-(2-methylphenyl)-6-morpholin-4-ylpyrimidin-2-amine
CID 112912131
1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254306
1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197454
4-methyl-6-morpholin-4-yl-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112912080

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea (CID 100776557) is 1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea is Cc1cc(N2CCOCC2)nc(NC(=S)NC(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
The InChIKey is RAKAWRLFXSRGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-10-9-11(19-5-7-20-8-6-19)16-12(15-10)17-13(21)18-14(2,3)4/h9H,5-8H2,1-4H3,(H2,15,16,17,18,21).
What are the key properties of 1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea?
1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea has a molecular weight of 309.44 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100776557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).