1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C17H23N5O2S — CID 133254566

IUPAC1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCCC(C)C2)nc(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C17H23N5O2S/c1-12-5-3-7-22(11-12)14-9-15(23-2)20-16(19-14)21-17(25)18-10-13-6-4-8-24-13/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H2,18,19,20,21,25)
InChIKeyIIYCSRPNRDHDAI-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.80
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133254566) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID133254566
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCCC(C)C2)nc(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C17H23N5O2S/c1-12-5-3-7-22(11-12)14-9-15(23-2)20-16(19-14)21-17(25)18-10-13-6-4-8-24-13/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H2,18,19,20,21,25)
InChIKeyIIYCSRPNRDHDAI-UHFFFAOYSA-N
XLogP2.80
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.80
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-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 133254604
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778674
1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045623
1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133254583
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125046271
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 133197092
1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 125046324
1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100778690
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254681
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 133260821
1-(2-methoxyethyl)-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047841

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133254566) is 1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is COc1cc(N2CCCC(C)C2)nc(NC(=S)NCc2ccco2)n1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is IIYCSRPNRDHDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-12-5-3-7-22(11-12)14-9-15(23-2)20-16(19-14)21-17(25)18-10-13-6-4-8-24-13/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H2,18,19,20,21,25).
What are the key properties of 1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 361.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133254566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).