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

C22H20F3N5OS — CID 100781346

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H20F3N5OS/c1-31-17-8-6-14(7-9-17)11-26-21(32)29-20-27-18(22(23,24)25)10-19(28-20)30-12-15-4-2-3-5-16(15)13-30/h2-10H,11-13H2,1H3,(H2,26,27,28,29,32)
InChIKeyZUUKDUMBMDPDKM-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.51
Rot. Bonds5

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

1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 100781346) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID100781346
Molecular FormulaC22H20F3N5OS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H20F3N5OS/c1-31-17-8-6-14(7-9-17)11-26-21(32)29-20-27-18(22(23,24)25)10-19(28-20)30-12-15-4-2-3-5-16(15)13-30/h2-10H,11-13H2,1H3,(H2,26,27,28,29,32)
InChIKeyZUUKDUMBMDPDKM-UHFFFAOYSA-N
XLogP4.51
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.51
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-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779257
1-benzyl-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780968
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785289
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781251
1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783087
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781191
1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea
CID 100781418
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781041
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780962
1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783077
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777849

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 100781346) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is ZUUKDUMBMDPDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5OS/c1-31-17-8-6-14(7-9-17)11-26-21(32)29-20-27-18(22(23,24)25)10-19(28-20)30-12-15-4-2-3-5-16(15)13-30/h2-10H,11-13H2,1H3,(H2,26,27,28,29,32).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 459.50 g/mol, XLogP of 4.51, 5 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-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100781346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).