1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea

C28H40N6S — CID 133179423

IUPAC1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESCC1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1
InChIInChI=1S/C28H40N6S/c1-22-11-10-18-34(20-22)25-19-24(33-16-8-9-17-33)30-26(31-25)32-27(35)29-21-28(14-6-3-7-15-28)23-12-4-2-5-13-23/h2,4-5,12-13,19,22H,3,6-11,14-18,20-21H2,1H3,(H2,29,30,31,32,35)
InChIKeyGUFUFHIPFKUPCK-UHFFFAOYSA-N
MW492.74 g/mol
LogP5.50
Rot. Bonds6

About 1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea

1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea (PubChem CID 133179423) has the molecular formula C28H40N6S and a molecular weight of 492.74 g/mol. Its IUPAC name is 1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
PubChem CID133179423
Molecular FormulaC28H40N6S
Molecular Weight492.74 g/mol
Exact Mass492.30
IUPAC Name1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESCC1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1
InChIInChI=1S/C28H40N6S/c1-22-11-10-18-34(20-22)25-19-24(33-16-8-9-17-33)30-26(31-25)32-27(35)29-21-28(14-6-3-7-15-28)23-12-4-2-5-13-23/h2,4-5,12-13,19,22H,3,6-11,14-18,20-21H2,1H3,(H2,29,30,31,32,35)
InChIKeyGUFUFHIPFKUPCK-UHFFFAOYSA-N
XLogP5.50
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 55.50
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-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786356
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 125046866
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787816
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787919
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100787482
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100787005
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786565
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 125046295
1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179296
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-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The IUPAC name of 1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea (CID 133179423) is 1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The canonical SMILES for 1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea is CC1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1.
What is the InChIKey of 1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The InChIKey is GUFUFHIPFKUPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6S/c1-22-11-10-18-34(20-22)25-19-24(33-16-8-9-17-33)30-26(31-25)32-27(35)29-21-28(14-6-3-7-15-28)23-12-4-2-5-13-23/h2,4-5,12-13,19,22H,3,6-11,14-18,20-21H2,1H3,(H2,29,30,31,32,35).
What are the key properties of 1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea has a molecular weight of 492.74 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea is sourced from PubChem (CID 133179423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).