1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea

C29H41ClN6S — CID 100788194

IUPAC1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)CC1
InChIInChI=1S/C29H41ClN6S/c1-22-12-18-36(19-13-22)26-20-25(35-16-6-3-7-17-35)32-27(33-26)34-28(37)31-21-29(14-4-2-5-15-29)23-8-10-24(30)11-9-23/h8-11,20,22H,2-7,12-19,21H2,1H3,(H2,31,32,33,34,37)
InChIKeyDIQKQLFVTMLTCW-UHFFFAOYSA-N
MW541.21 g/mol
LogP6.55
Rot. Bonds6

About 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100788194) has the molecular formula C29H41ClN6S and a molecular weight of 541.21 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID100788194
Molecular FormulaC29H41ClN6S
Molecular Weight541.21 g/mol
Exact Mass540.28
IUPAC Name1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)CC1
InChIInChI=1S/C29H41ClN6S/c1-22-12-18-36(19-13-22)26-20-25(35-16-6-3-7-17-35)32-27(33-26)34-28(37)31-21-29(14-4-2-5-15-29)23-8-10-24(30)11-9-23/h8-11,20,22H,2-7,12-19,21H2,1H3,(H2,31,32,33,34,37)
InChIKeyDIQKQLFVTMLTCW-UHFFFAOYSA-N
XLogP6.55
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.21
LogP ≤ 56.55
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)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100786639
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786565
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787919
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788201
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 100788332
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100788231
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100786696
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100786620
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100789529
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179361

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea (CID 100788194) is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)CC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is DIQKQLFVTMLTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN6S/c1-22-12-18-36(19-13-22)26-20-25(35-16-6-3-7-17-35)32-27(33-26)34-28(37)31-21-29(14-4-2-5-15-29)23-8-10-24(30)11-9-23/h8-11,20,22H,2-7,12-19,21H2,1H3,(H2,31,32,33,34,37).
What are the key properties of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 541.21 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100788194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).