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

C29H34ClN5OS — CID 100786696

IUPAC1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)CC1
InChIInChI=1S/C29H34ClN5OS/c1-21-13-17-35(18-14-21)25-19-26(36-24-7-3-2-4-8-24)33-27(32-25)34-28(37)31-20-29(15-5-6-16-29)22-9-11-23(30)12-10-22/h2-4,7-12,19,21H,5-6,13-18,20H2,1H3,(H2,31,32,33,34,37)
InChIKeyJKJMQMWZPPRFQP-UHFFFAOYSA-N
MW536.15 g/mol
LogP6.96
Rot. Bonds7

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

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea (PubChem CID 100786696) has the molecular formula C29H34ClN5OS and a molecular weight of 536.15 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
PubChem CID100786696
Molecular FormulaC29H34ClN5OS
Molecular Weight536.15 g/mol
Exact Mass535.22
IUPAC Name1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)CC1
InChIInChI=1S/C29H34ClN5OS/c1-21-13-17-35(18-14-21)25-19-26(36-24-7-3-2-4-8-24)33-27(32-25)34-28(37)31-20-29(15-5-6-16-29)22-9-11-23(30)12-10-22/h2-4,7-12,19,21H,5-6,13-18,20H2,1H3,(H2,31,32,33,34,37)
InChIKeyJKJMQMWZPPRFQP-UHFFFAOYSA-N
XLogP6.96
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.15
LogP ≤ 56.96
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-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100788261
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100786744
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788194
1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786274
1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179296
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789607
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787919
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100786639
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100787168
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100787543
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786965

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea (CID 100786696) is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea is CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)CC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea?
The InChIKey is JKJMQMWZPPRFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5OS/c1-21-13-17-35(18-14-21)25-19-26(36-24-7-3-2-4-8-24)33-27(32-25)34-28(37)31-20-29(15-5-6-16-29)22-9-11-23(30)12-10-22/h2-4,7-12,19,21H,5-6,13-18,20H2,1H3,(H2,31,32,33,34,37).
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea?
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea has a molecular weight of 536.15 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea is sourced from PubChem (CID 100786696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).