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

C23H30ClN5S — CID 133179310

IUPAC1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCC1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1
InChIInChI=1S/C23H30ClN5S/c1-17-9-5-8-14-29(17)20-15-19(24)26-21(27-20)28-22(30)25-16-23(12-6-7-13-23)18-10-3-2-4-11-18/h2-4,10-11,15,17H,5-9,12-14,16H2,1H3,(H2,25,26,27,28,30)
InChIKeyYUKXENROOPWLAM-UHFFFAOYSA-N
MW444.05 g/mol
LogP5.31
Rot. Bonds5

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

1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 133179310) has the molecular formula C23H30ClN5S and a molecular weight of 444.05 g/mol. Its IUPAC name is 1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
PubChem CID133179310
Molecular FormulaC23H30ClN5S
Molecular Weight444.05 g/mol
Exact Mass443.19
IUPAC Name1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESCC1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1
InChIInChI=1S/C23H30ClN5S/c1-17-9-5-8-14-29(17)20-15-19(24)26-21(27-20)28-22(30)25-16-23(12-6-7-13-23)18-10-3-2-4-11-18/h2-4,10-11,15,17H,5-9,12-14,16H2,1H3,(H2,25,26,27,28,30)
InChIKeyYUKXENROOPWLAM-UHFFFAOYSA-N
XLogP5.31
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.05
LogP ≤ 55.31
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-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787782
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100786744
1-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178806
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100788046
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 100788332
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788201
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047063
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789362
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 133178947
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100787411
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789020
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179395

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The IUPAC name of 1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 133179310) is 1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The canonical SMILES for 1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is CC1CCCCN1c1cc(Cl)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1.
What is the InChIKey of 1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The InChIKey is YUKXENROOPWLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5S/c1-17-9-5-8-14-29(17)20-15-19(24)26-21(27-20)28-22(30)25-16-23(12-6-7-13-23)18-10-3-2-4-11-18/h2-4,10-11,15,17H,5-9,12-14,16H2,1H3,(H2,25,26,27,28,30).
What are the key properties of 1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 444.05 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 133179310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).