1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C14H20F3N5O2S — CID 100777427

IUPAC1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCOCCCNC(=S)Nc1nc(N2CCOCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H20F3N5O2S/c1-23-6-2-3-18-13(25)21-12-19-10(14(15,16)17)9-11(20-12)22-4-7-24-8-5-22/h9H,2-8H2,1H3,(H2,18,19,20,21,25)
InChIKeyZVCUMDFGOQOSRO-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.65
Rot. Bonds6

About 1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100777427) has the molecular formula C14H20F3N5O2S and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100777427
Molecular FormulaC14H20F3N5O2S
Molecular Weight379.41 g/mol
Exact Mass379.13
IUPAC Name1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCOCCCNC(=S)Nc1nc(N2CCOCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H20F3N5O2S/c1-23-6-2-3-18-13(25)21-12-19-10(14(15,16)17)9-11(20-12)22-4-7-24-8-5-22/h9H,2-8H2,1H3,(H2,18,19,20,21,25)
InChIKeyZVCUMDFGOQOSRO-UHFFFAOYSA-N
XLogP1.65
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777450
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea
CID 100777462
1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783087
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791917
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777257
1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100777403
1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100786137
1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197454
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-ethylthiourea
CID 100774008
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777849
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777586
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100777427) is 1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is COCCCNC(=S)Nc1nc(N2CCOCC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is ZVCUMDFGOQOSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2S/c1-23-6-2-3-18-13(25)21-12-19-10(14(15,16)17)9-11(20-12)22-4-7-24-8-5-22/h9H,2-8H2,1H3,(H2,18,19,20,21,25).
What are the key properties of 1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 379.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100777427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).