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

C18H20F3N5OS — CID 100783087

IUPAC1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H20F3N5OS/c1-12-2-4-13(5-3-12)11-22-17(28)25-16-23-14(18(19,20)21)10-15(24-16)26-6-8-27-9-7-26/h2-5,10H,6-9,11H2,1H3,(H2,22,23,24,25,28)
InChIKeyIOGSYIAIPJBCRU-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.13
Rot. Bonds4

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

1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100783087) has the molecular formula C18H20F3N5OS and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100783087
Molecular FormulaC18H20F3N5OS
Molecular Weight411.45 g/mol
Exact Mass411.13
IUPAC Name1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H20F3N5OS/c1-12-2-4-13(5-3-12)11-22-17(28)25-16-23-14(18(19,20)21)10-15(24-16)26-6-8-27-9-7-26/h2-5,10H,6-9,11H2,1H3,(H2,22,23,24,25,28)
InChIKeyIOGSYIAIPJBCRU-UHFFFAOYSA-N
XLogP3.13
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.13
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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791917
1-benzyl-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780968
1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100777427
1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100782752
1-[(4-methylphenyl)methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100782630
1-[(4-methoxyphenyl)methyl]-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100781282
1-[(4-fluorophenyl)methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100783171
1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783077
1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197454
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780971
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781363
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781346

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100783087) is 1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is IOGSYIAIPJBCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5OS/c1-12-2-4-13(5-3-12)11-22-17(28)25-16-23-14(18(19,20)21)10-15(24-16)26-6-8-27-9-7-26/h2-5,10H,6-9,11H2,1H3,(H2,22,23,24,25,28).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 411.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100783087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).