1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C19H20F3N5O3S — CID 100791917

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H20F3N5O3S/c20-19(21,22)15-10-16(27-3-5-28-6-4-27)25-17(24-15)26-18(31)23-11-12-1-2-13-14(9-12)30-8-7-29-13/h1-2,9-10H,3-8,11H2,(H2,23,24,25,26,31)
InChIKeyYTJJADCRNMQNGS-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.59
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100791917) has the molecular formula C19H20F3N5O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100791917
Molecular FormulaC19H20F3N5O3S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H20F3N5O3S/c20-19(21,22)15-10-16(27-3-5-28-6-4-27)25-17(24-15)26-18(31)23-11-12-1-2-13-14(9-12)30-8-7-29-13/h1-2,9-10H,3-8,11H2,(H2,23,24,25,26,31)
InChIKeyYTJJADCRNMQNGS-UHFFFAOYSA-N
XLogP2.59
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791920
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791783
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791778
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-morpholin-4-yl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791497
1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100777427
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133180187
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791970
1-benzyl-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780968
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791492
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791861
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791498

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100791917) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is FC(F)(F)c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is YTJJADCRNMQNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3S/c20-19(21,22)15-10-16(27-3-5-28-6-4-27)25-17(24-15)26-18(31)23-11-12-1-2-13-14(9-12)30-8-7-29-13/h1-2,9-10H,3-8,11H2,(H2,23,24,25,26,31).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 455.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).