1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea

C13H19N5O2S — CID 100780232

IUPAC1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(OC)cc(N2CCOCC2)n1
InChIInChI=1S/C13H19N5O2S/c1-3-4-14-13(21)17-12-15-10(9-11(16-12)19-2)18-5-7-20-8-6-18/h3,9H,1,4-8H2,2H3,(H2,14,15,16,17,21)
InChIKeyYHPUUZVSMQACHX-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.79
Rot. Bonds5

About 1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea

1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea (PubChem CID 100780232) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea
PubChem CID100780232
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(OC)cc(N2CCOCC2)n1
InChIInChI=1S/C13H19N5O2S/c1-3-4-14-13(21)17-12-15-10(9-11(16-12)19-2)18-5-7-20-8-6-18/h3,9H,1,4-8H2,2H3,(H2,14,15,16,17,21)
InChIKeyYHPUUZVSMQACHX-UHFFFAOYSA-N
XLogP0.79
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100783171
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780248
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-ethylthiourea
CID 100774008
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780539
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100790053
1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780548
1-[(4-methoxyphenyl)methyl]-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100781282
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781363
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea
CID 100777462
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777586
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781041
1-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 125045830

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea (CID 100780232) is 1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(OC)cc(N2CCOCC2)n1.
What is the InChIKey of 1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea?
The InChIKey is YHPUUZVSMQACHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-3-4-14-13(21)17-12-15-10(9-11(16-12)19-2)18-5-7-20-8-6-18/h3,9H,1,4-8H2,2H3,(H2,14,15,16,17,21).
What are the key properties of 1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea?
1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea has a molecular weight of 309.40 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 100780232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).