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

C21H23N7OS2 — CID 100782752

IUPAC1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H23N7OS2/c1-15-3-5-16(6-4-15)14-24-20(30)27-19-25-17(28-9-11-29-12-10-28)13-18(26-19)31-21-22-7-2-8-23-21/h2-8,13H,9-12,14H2,1H3,(H2,24,25,26,27,30)
InChIKeyIKNQGHDKKNRQPC-UHFFFAOYSA-N
MW453.60 g/mol
LogP3.05
Rot. Bonds6

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

1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (PubChem CID 100782752) has the molecular formula C21H23N7OS2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
PubChem CID100782752
Molecular FormulaC21H23N7OS2
Molecular Weight453.60 g/mol
Exact Mass453.14
IUPAC Name1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H23N7OS2/c1-15-3-5-16(6-4-15)14-24-20(30)27-19-25-17(28-9-11-29-12-10-28)13-18(26-19)31-21-22-7-2-8-23-21/h2-8,13H,9-12,14H2,1H3,(H2,24,25,26,27,30)
InChIKeyIKNQGHDKKNRQPC-UHFFFAOYSA-N
XLogP3.05
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100781155
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100782777
1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783839
1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100783074
1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100780808
1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783087
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
1-[(4-methylphenyl)methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783111
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778768
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-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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (CID 100782752) is 1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The InChIKey is IKNQGHDKKNRQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS2/c1-15-3-5-16(6-4-15)14-24-20(30)27-19-25-17(28-9-11-29-12-10-28)13-18(26-19)31-21-22-7-2-8-23-21/h2-8,13H,9-12,14H2,1H3,(H2,24,25,26,27,30).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea has a molecular weight of 453.60 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100782752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).