1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C18H22F3N5OS — CID 100779240

IUPAC1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCCC[C@@H]3C)cc(C(F)(F)F)n2)o1
InChIInChI=1S/C18H22F3N5OS/c1-11-5-3-4-8-26(11)15-9-14(18(19,20)21)23-16(24-15)25-17(28)22-10-13-7-6-12(2)27-13/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,22,23,24,25,28)/t11-/m0/s1
InChIKeyQHPSSUPTEFTKNU-NSHDSACASA-N
MW413.47 g/mol
LogP4.26
Rot. Bonds4

About 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100779240) has the molecular formula C18H22F3N5OS and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100779240
Molecular FormulaC18H22F3N5OS
Molecular Weight413.47 g/mol
Exact Mass413.15
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCCC[C@@H]3C)cc(C(F)(F)F)n2)o1
InChIInChI=1S/C18H22F3N5OS/c1-11-5-3-4-8-26(11)15-9-14(18(19,20)21)23-16(24-15)25-17(28)22-10-13-7-6-12(2)27-13/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,22,23,24,25,28)/t11-/m0/s1
InChIKeyQHPSSUPTEFTKNU-NSHDSACASA-N
XLogP4.26
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.26
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-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254636
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254630
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780962
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 125045950
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133180187
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778382
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779257
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048666
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785720
1-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178806
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100788046
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100778992

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100779240) is 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3CCCC[C@@H]3C)cc(C(F)(F)F)n2)o1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is QHPSSUPTEFTKNU-NSHDSACASA-N. The full InChI is InChI=1S/C18H22F3N5OS/c1-11-5-3-4-8-26(11)15-9-14(18(19,20)21)23-16(24-15)25-17(28)22-10-13-7-6-12(2)27-13/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,22,23,24,25,28)/t11-/m0/s1.
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 413.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100779240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).