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

C23H34N6OS — CID 133254630

IUPAC1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCCC3C)n2)o1
InChIInChI=1S/C23H34N6OS/c1-17-9-5-8-14-29(17)21-15-20(28-12-6-3-4-7-13-28)25-22(26-21)27-23(31)24-16-19-11-10-18(2)30-19/h10-11,15,17H,3-9,12-14,16H2,1-2H3,(H2,24,25,26,27,31)
InChIKeyIPFBYNDXSKHJQB-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.62
Rot. Bonds5

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

1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea (PubChem CID 133254630) has the molecular formula C23H34N6OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
PubChem CID133254630
Molecular FormulaC23H34N6OS
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC Name1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCCC3C)n2)o1
InChIInChI=1S/C23H34N6OS/c1-17-9-5-8-14-29(17)21-15-20(28-12-6-3-4-7-13-28)25-22(26-21)27-23(31)24-16-19-11-10-18(2)30-19/h10-11,15,17H,3-9,12-14,16H2,1-2H3,(H2,24,25,26,27,31)
InChIKeyIPFBYNDXSKHJQB-UHFFFAOYSA-N
XLogP4.62
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.62
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-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 125045950
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254636
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100778992
1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100778592
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100779240
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254621
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779493
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-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100778624
1-[(5-methylfuran-2-yl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254619

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea (CID 133254630) is 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCCC3C)n2)o1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The InChIKey is IPFBYNDXSKHJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OS/c1-17-9-5-8-14-29(17)21-15-20(28-12-6-3-4-7-13-28)25-22(26-21)27-23(31)24-16-19-11-10-18(2)30-19/h10-11,15,17H,3-9,12-14,16H2,1-2H3,(H2,24,25,26,27,31).
What are the key properties of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea has a molecular weight of 442.63 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 133254630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).