1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea

C21H30N6OS — CID 100778592

IUPAC1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C21H30N6OS/c1-16-8-3-6-12-27(16)19-14-18(26-10-4-2-5-11-26)23-20(24-19)25-21(29)22-15-17-9-7-13-28-17/h7,9,13-14,16H,2-6,8,10-12,15H2,1H3,(H2,22,23,24,25,29)/t16-/m0/s1
InChIKeyZSVLFBQACKFZTL-INIZCTEOSA-N
MW414.58 g/mol
LogP3.93
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea

1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100778592) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID100778592
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C21H30N6OS/c1-16-8-3-6-12-27(16)19-14-18(26-10-4-2-5-11-26)23-20(24-19)25-21(29)22-15-17-9-7-13-28-17/h7,9,13-14,16H,2-6,8,10-12,15H2,1H3,(H2,22,23,24,25,29)/t16-/m0/s1
InChIKeyZSVLFBQACKFZTL-INIZCTEOSA-N
XLogP3.93
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.93
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-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100778624
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-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254630
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778758
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782264
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782265
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 125045950
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791437
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778674
1-[4-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 133254604

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea (CID 100778592) is 1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea is C[C@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2ccco2)n1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is ZSVLFBQACKFZTL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-16-8-3-6-12-27(16)19-14-18(26-10-4-2-5-11-26)23-20(24-19)25-21(29)22-15-17-9-7-13-28-17/h7,9,13-14,16H,2-6,8,10-12,15H2,1H3,(H2,22,23,24,25,29)/t16-/m0/s1.
What are the key properties of 1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 414.58 g/mol, XLogP of 3.93, 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-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100778592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).