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

C29H42N6S — CID 100786329

IUPAC1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)CC1
InChIInChI=1S/C29H42N6S/c1-22-10-16-34(17-11-22)25-20-26(35-18-12-23(2)13-19-35)32-27(31-25)33-28(36)30-21-29(14-6-7-15-29)24-8-4-3-5-9-24/h3-5,8-9,20,22-23H,6-7,10-19,21H2,1-2H3,(H2,30,31,32,33,36)
InChIKeyWVLYBMGHTUWJHJ-UHFFFAOYSA-N
MW506.76 g/mol
LogP5.75
Rot. Bonds6

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

1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 100786329) has the molecular formula C29H42N6S and a molecular weight of 506.76 g/mol. Its IUPAC name is 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
PubChem CID100786329
Molecular FormulaC29H42N6S
Molecular Weight506.76 g/mol
Exact Mass506.32
IUPAC Name1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)CC1
InChIInChI=1S/C29H42N6S/c1-22-10-16-34(17-11-22)25-20-26(35-18-12-23(2)13-19-35)32-27(31-25)33-28(36)30-21-29(14-6-7-15-29)24-8-4-3-5-9-24/h3-5,8-9,20,22-23H,6-7,10-19,21H2,1-2H3,(H2,30,31,32,33,36)
InChIKeyWVLYBMGHTUWJHJ-UHFFFAOYSA-N
XLogP5.75
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 55.75
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-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787919
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100787128
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133179423
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788194
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787816
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100786696
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-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786398
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100786639
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178802
1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The IUPAC name of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 100786329) is 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.
What is the SMILES notation for 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The canonical SMILES for 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is CC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)CC1.
What is the InChIKey of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The InChIKey is WVLYBMGHTUWJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6S/c1-22-10-16-34(17-11-22)25-20-26(35-18-12-23(2)13-19-35)32-27(31-25)33-28(36)30-21-29(14-6-7-15-29)24-8-4-3-5-9-24/h3-5,8-9,20,22-23H,6-7,10-19,21H2,1-2H3,(H2,30,31,32,33,36).
What are the key properties of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 506.76 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 100786329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).