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

C29H35N5OS — CID 133179296

IUPAC1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCC1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1
InChIInChI=1S/C29H35N5OS/c1-22-11-10-18-34(20-22)25-19-26(35-24-14-6-3-7-15-24)32-27(31-25)33-28(36)30-21-29(16-8-9-17-29)23-12-4-2-5-13-23/h2-7,12-15,19,22H,8-11,16-18,20-21H2,1H3,(H2,30,31,32,33,36)
InChIKeyWVYOEOZHLADTFW-UHFFFAOYSA-N
MW501.70 g/mol
LogP6.30
Rot. Bonds7

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

1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 133179296) has the molecular formula C29H35N5OS and a molecular weight of 501.70 g/mol. Its IUPAC name is 1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
PubChem CID133179296
Molecular FormulaC29H35N5OS
Molecular Weight501.70 g/mol
Exact Mass501.26
IUPAC Name1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCC1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1
InChIInChI=1S/C29H35N5OS/c1-22-11-10-18-34(20-22)25-19-26(35-24-14-6-3-7-15-24)32-27(31-25)33-28(36)30-21-29(16-8-9-17-29)23-12-4-2-5-13-23/h2-7,12-15,19,22H,8-11,16-18,20-21H2,1H3,(H2,30,31,32,33,36)
InChIKeyWVYOEOZHLADTFW-UHFFFAOYSA-N
XLogP6.30
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 56.30
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-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100787168
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133179423
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789607
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 125046866
1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786274
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786356
1-ethyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100774150
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100786696
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 125046295
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea
CID 125048115
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 133179036
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787143

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The IUPAC name of 1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 133179296) is 1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The canonical SMILES for 1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is CC1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1.
What is the InChIKey of 1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The InChIKey is WVYOEOZHLADTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5OS/c1-22-11-10-18-34(20-22)25-19-26(35-24-14-6-3-7-15-24)32-27(31-25)33-28(36)30-21-29(16-8-9-17-29)23-12-4-2-5-13-23/h2-7,12-15,19,22H,8-11,16-18,20-21H2,1H3,(H2,30,31,32,33,36).
What are the key properties of 1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 501.70 g/mol, XLogP of 6.30, 7 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-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 133179296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).