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

C18H18N6S2 — CID 100783074

IUPAC1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(C)cc(Sc3ncccn3)n2)cc1
InChIInChI=1S/C18H18N6S2/c1-12-4-6-14(7-5-12)11-21-17(25)24-16-22-13(2)10-15(23-16)26-18-19-8-3-9-20-18/h3-10H,11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyBSPICRYMTKKLGF-UHFFFAOYSA-N
MW382.52 g/mol
LogP3.52
Rot. Bonds5

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

1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (PubChem CID 100783074) has the molecular formula C18H18N6S2 and a molecular weight of 382.52 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
PubChem CID100783074
Molecular FormulaC18H18N6S2
Molecular Weight382.52 g/mol
Exact Mass382.10
IUPAC Name1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(C)cc(Sc3ncccn3)n2)cc1
InChIInChI=1S/C18H18N6S2/c1-12-4-6-14(7-5-12)11-21-17(25)24-16-22-13(2)10-15(23-16)26-18-19-8-3-9-20-18/h3-10H,11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyBSPICRYMTKKLGF-UHFFFAOYSA-N
XLogP3.52
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783111
1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100774324
1-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100779219
1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100782752
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100782777
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
CID 19678097
1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783839
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100789103
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100781155
1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100780808
1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100783061
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781251

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (CID 100783074) is 1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is Cc1ccc(CNC(=S)Nc2nc(C)cc(Sc3ncccn3)n2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The InChIKey is BSPICRYMTKKLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S2/c1-12-4-6-14(7-5-12)11-21-17(25)24-16-22-13(2)10-15(23-16)26-18-19-8-3-9-20-18/h3-10H,11H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea has a molecular weight of 382.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100783074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).