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

C25H36N6S — CID 125045564

IUPAC1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCC(C)CC3)cc(N3CCC[C@H](C)C3)n2)cc1
InChIInChI=1S/C25H36N6S/c1-18-6-8-21(9-7-18)16-26-25(32)29-24-27-22(30-13-10-19(2)11-14-30)15-23(28-24)31-12-4-5-20(3)17-31/h6-9,15,19-20H,4-5,10-14,16-17H2,1-3H3,(H2,26,27,28,29,32)/t20-/m0/s1
InChIKeyAKWYCJVSXQXEBO-FQEVSTJZSA-N
MW452.67 g/mol
LogP4.74
Rot. Bonds5

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

1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 125045564) has the molecular formula C25H36N6S and a molecular weight of 452.67 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID125045564
Molecular FormulaC25H36N6S
Molecular Weight452.67 g/mol
Exact Mass452.27
IUPAC Name1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCC(C)CC3)cc(N3CCC[C@H](C)C3)n2)cc1
InChIInChI=1S/C25H36N6S/c1-18-6-8-21(9-7-18)16-26-25(32)29-24-27-22(30-13-10-19(2)11-14-30)15-23(28-24)31-12-4-5-20(3)17-31/h6-9,15,19-20H,4-5,10-14,16-17H2,1-3H3,(H2,26,27,28,29,32)/t20-/m0/s1
InChIKeyAKWYCJVSXQXEBO-FQEVSTJZSA-N
XLogP4.74
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.67
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-3-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045947
1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100781546
1-[(4-fluorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783338
1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 125046604
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 125045566
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197315
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 100781569
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197324
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782694
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782830
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-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 125045564) is 1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3CCC(C)CC3)cc(N3CCC[C@H](C)C3)n2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is AKWYCJVSXQXEBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36N6S/c1-18-6-8-21(9-7-18)16-26-25(32)29-24-27-22(30-13-10-19(2)11-14-30)15-23(28-24)31-12-4-5-20(3)17-31/h6-9,15,19-20H,4-5,10-14,16-17H2,1-3H3,(H2,26,27,28,29,32)/t20-/m0/s1.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 452.67 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 125045564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).