1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea

C15H18N6OS2 — CID 100790648

IUPAC1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCOc1cc(Sc2ncccn2)nc(NC(=S)NC2CCCC2)n1
InChIInChI=1S/C15H18N6OS2/c1-22-11-9-12(24-15-16-7-4-8-17-15)20-13(19-11)21-14(23)18-10-5-2-3-6-10/h4,7-10H,2-3,5-6H2,1H3,(H2,18,19,20,21,23)
InChIKeyOYGVNDXFNAVISF-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.66
Rot. Bonds5

About 1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea

1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (PubChem CID 100790648) has the molecular formula C15H18N6OS2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
PubChem CID100790648
Molecular FormulaC15H18N6OS2
Molecular Weight362.48 g/mol
Exact Mass362.10
IUPAC Name1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCOc1cc(Sc2ncccn2)nc(NC(=S)NC2CCCC2)n1
InChIInChI=1S/C15H18N6OS2/c1-22-11-9-12(24-15-16-7-4-8-17-15)20-13(19-11)21-14(23)18-10-5-2-3-6-10/h4,7-10H,2-3,5-6H2,1H3,(H2,18,19,20,21,23)
InChIKeyOYGVNDXFNAVISF-UHFFFAOYSA-N
XLogP2.66
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.66
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-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791072
1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791282
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790532
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791165
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100788149
1-cycloheptyl-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045942
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791306
1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790896
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 133197117
1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100774324
1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea
CID 133260778
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (CID 100790648) is 1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is COc1cc(Sc2ncccn2)nc(NC(=S)NC2CCCC2)n1.
What is the InChIKey of 1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The InChIKey is OYGVNDXFNAVISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS2/c1-22-11-9-12(24-15-16-7-4-8-17-15)20-13(19-11)21-14(23)18-10-5-2-3-6-10/h4,7-10H,2-3,5-6H2,1H3,(H2,18,19,20,21,23).
What are the key properties of 1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea has a molecular weight of 362.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100790648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).