1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea

C28H36N6OS — CID 100779493

IUPAC1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
SMILESCC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)CC1
InChIInChI=1S/C28H36N6OS/c1-20-13-16-33(17-14-20)25-18-26(34-15-7-6-8-21(34)2)31-27(30-25)32-28(36)29-19-23-11-12-24(35-23)22-9-4-3-5-10-22/h3-5,9-12,18,20-21H,6-8,13-17,19H2,1-2H3,(H2,29,30,31,32,36)/t21-/m0/s1
InChIKeyORVCMMMWEJRDMB-NRFANRHFSA-N
MW504.70 g/mol
LogP5.84
Rot. Bonds6

About 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea

1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (PubChem CID 100779493) has the molecular formula C28H36N6OS and a molecular weight of 504.70 g/mol. Its IUPAC name is 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
PubChem CID100779493
Molecular FormulaC28H36N6OS
Molecular Weight504.70 g/mol
Exact Mass504.27
IUPAC Name1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
SMILESCC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)CC1
InChIInChI=1S/C28H36N6OS/c1-20-13-16-33(17-14-20)25-18-26(34-15-7-6-8-21(34)2)31-27(30-25)32-28(36)29-19-23-11-12-24(35-23)22-9-4-3-5-10-22/h3-5,9-12,18,20-21H,6-8,13-17,19H2,1-2H3,(H2,29,30,31,32,36)/t21-/m0/s1
InChIKeyORVCMMMWEJRDMB-NRFANRHFSA-N
XLogP5.84
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.84
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-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 125046544
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779416
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779383
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100779964
1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779508
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-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779455
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-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779520
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779740

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (CID 100779493) is 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The InChIKey is ORVCMMMWEJRDMB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36N6OS/c1-20-13-16-33(17-14-20)25-18-26(34-15-7-6-8-21(34)2)31-27(30-25)32-28(36)29-19-23-11-12-24(35-23)22-9-4-3-5-10-22/h3-5,9-12,18,20-21H,6-8,13-17,19H2,1-2H3,(H2,29,30,31,32,36)/t21-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea has a molecular weight of 504.70 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 100779493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).