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

C29H41ClN6S — CID 100788201

IUPAC1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1
InChIInChI=1S/C29H41ClN6S/c1-22-10-4-9-19-36(22)26-20-25(35-17-7-3-8-18-35)32-27(33-26)34-28(37)31-21-29(15-5-2-6-16-29)23-11-13-24(30)14-12-23/h11-14,20,22H,2-10,15-19,21H2,1H3,(H2,31,32,33,34,37)/t22-/m1/s1
InChIKeyIZKIQPTXAMOANF-JOCHJYFZSA-N
MW541.21 g/mol
LogP6.69
Rot. Bonds6

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

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100788201) 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-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID100788201
Molecular FormulaC29H41ClN6S
Molecular Weight541.21 g/mol
Exact Mass540.28
IUPAC Name1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1
InChIInChI=1S/C29H41ClN6S/c1-22-10-4-9-19-36(22)26-20-25(35-17-7-3-8-18-35)32-27(33-26)34-28(37)31-21-29(15-5-2-6-16-29)23-11-13-24(30)14-12-23/h11-14,20,22H,2-10,15-19,21H2,1H3,(H2,31,32,33,34,37)/t22-/m1/s1
InChIKeyIZKIQPTXAMOANF-JOCHJYFZSA-N
XLogP6.69
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 ≤ 56.69
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-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 100788332
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178980
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133178891
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788194
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100788466
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133178897
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-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
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-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179395
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100786744

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea (CID 100788201) is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea is C[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is IZKIQPTXAMOANF-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H41ClN6S/c1-22-10-4-9-19-36(22)26-20-25(35-17-7-3-8-18-35)32-27(33-26)34-28(37)31-21-29(15-5-2-6-16-29)23-11-13-24(30)14-12-23/h11-14,20,22H,2-10,15-19,21H2,1H3,(H2,31,32,33,34,37)/t22-/m1/s1.
What are the key properties of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 541.21 g/mol, XLogP of 6.69, 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-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100788201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).