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

C24H33N5S — CID 125046866

IUPAC1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1
InChIInChI=1S/C24H33N5S/c1-18-9-8-14-29(16-18)21-15-19(2)26-22(27-21)28-23(30)25-17-24(12-6-7-13-24)20-10-4-3-5-11-20/h3-5,10-11,15,18H,6-9,12-14,16-17H2,1-2H3,(H2,25,26,27,28,30)/t18-/m0/s1
InChIKeyTYLILHJQDQVHNC-SFHVURJKSA-N
MW423.63 g/mol
LogP4.82
Rot. Bonds5

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

1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 125046866) has the molecular formula C24H33N5S and a molecular weight of 423.63 g/mol. Its IUPAC name is 1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
PubChem CID125046866
Molecular FormulaC24H33N5S
Molecular Weight423.63 g/mol
Exact Mass423.25
IUPAC Name1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1
InChIInChI=1S/C24H33N5S/c1-18-9-8-14-29(16-18)21-15-19(2)26-22(27-21)28-23(30)25-17-24(12-6-7-13-24)20-10-4-3-5-11-20/h3-5,10-11,15,18H,6-9,12-14,16-17H2,1-2H3,(H2,25,26,27,28,30)/t18-/m0/s1
InChIKeyTYLILHJQDQVHNC-SFHVURJKSA-N
XLogP4.82
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789419
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133179423
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786356
1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179296
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 125046295
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787143
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133179365
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789314
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100787168
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786565
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100787005

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The IUPAC name of 1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 125046866) is 1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.
What is the SMILES notation for 1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The canonical SMILES for 1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1.
What is the InChIKey of 1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The InChIKey is TYLILHJQDQVHNC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N5S/c1-18-9-8-14-29(16-18)21-15-19(2)26-22(27-21)28-23(30)25-17-24(12-6-7-13-24)20-10-4-3-5-11-20/h3-5,10-11,15,18H,6-9,12-14,16-17H2,1-2H3,(H2,25,26,27,28,30)/t18-/m0/s1.
What are the key properties of 1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 423.63 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 125046866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).