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

C24H28N6OS — CID 100778674

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
SMILESC[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccco3)n2)C1
InChIInChI=1S/C24H28N6OS/c1-17-6-4-10-29(14-17)21-12-22(30-15-18-7-2-3-8-19(18)16-30)27-23(26-21)28-24(32)25-13-20-9-5-11-31-20/h2-3,5,7-9,11-12,17H,4,6,10,13-16H2,1H3,(H2,25,26,27,28,32)/t17-/m1/s1
InChIKeyPZOMBCHAQYQYAY-QGZVFWFLSA-N
MW448.60 g/mol
LogP4.31
Rot. Bonds5

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

1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 100778674) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
PubChem CID100778674
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
SMILESC[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccco3)n2)C1
InChIInChI=1S/C24H28N6OS/c1-17-6-4-10-29(14-17)21-12-22(30-15-18-7-2-3-8-19(18)16-30)27-23(26-21)28-24(32)25-13-20-9-5-11-31-20/h2-3,5,7-9,11-12,17H,4,6,10,13-16H2,1H3,(H2,25,26,27,28,32)/t17-/m1/s1
InChIKeyPZOMBCHAQYQYAY-QGZVFWFLSA-N
XLogP4.31
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.31
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-(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-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 133254604
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133197074
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100780825
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778758
1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254566
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 125045566
1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100778690
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254700
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778736
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254621

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea (CID 100778674) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea is C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccco3)n2)C1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is PZOMBCHAQYQYAY-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-17-6-4-10-29(14-17)21-12-22(30-15-18-7-2-3-8-19(18)16-30)27-23(26-21)28-24(32)25-13-20-9-5-11-31-20/h2-3,5,7-9,11-12,17H,4,6,10,13-16H2,1H3,(H2,25,26,27,28,32)/t17-/m1/s1.
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 448.60 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 100778674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).