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

C20H18F3N5OS — CID 100779257

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(C(F)(F)F)n2)o1
InChIInChI=1S/C20H18F3N5OS/c1-12-6-7-15(29-12)9-24-19(30)27-18-25-16(20(21,22)23)8-17(26-18)28-10-13-4-2-3-5-14(13)11-28/h2-8H,9-11H2,1H3,(H2,24,25,26,27,30)
InChIKeyXNHJRIMDBRQJBQ-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.40
Rot. Bonds4

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

1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea (PubChem CID 100779257) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
PubChem CID100779257
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(C(F)(F)F)n2)o1
InChIInChI=1S/C20H18F3N5OS/c1-12-6-7-15(29-12)9-24-19(30)27-18-25-16(20(21,22)23)8-17(26-18)28-10-13-4-2-3-5-14(13)11-28/h2-8H,9-11H2,1H3,(H2,24,25,26,27,30)
InChIKeyXNHJRIMDBRQJBQ-UHFFFAOYSA-N
XLogP4.40
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.40
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-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780971
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781346
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779208
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100779240
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100778992
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785289
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780123
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777849
1-benzyl-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780968
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779277
1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783087
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778758

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea (CID 100779257) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(C(F)(F)F)n2)o1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The InChIKey is XNHJRIMDBRQJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c1-12-6-7-15(29-12)9-24-19(30)27-18-25-16(20(21,22)23)8-17(26-18)28-10-13-4-2-3-5-14(13)11-28/h2-8H,9-11H2,1H3,(H2,24,25,26,27,30).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea has a molecular weight of 433.46 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 100779257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).