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

C28H39ClN6OS — CID 100788231

IUPAC1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)C1
InChIInChI=1S/C28H39ClN6OS/c1-21-6-5-13-35(19-21)25-18-24(34-14-16-36-17-15-34)31-26(32-25)33-27(37)30-20-28(11-3-2-4-12-28)22-7-9-23(29)10-8-22/h7-10,18,21H,2-6,11-17,19-20H2,1H3,(H2,30,31,32,33,37)/t21-/m1/s1
InChIKeyLOADCLPHMXQHPV-OAQYLSRUSA-N
MW543.18 g/mol
LogP5.39
Rot. Bonds6

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

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 100788231) has the molecular formula C28H39ClN6OS and a molecular weight of 543.18 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
PubChem CID100788231
Molecular FormulaC28H39ClN6OS
Molecular Weight543.18 g/mol
Exact Mass542.26
IUPAC Name1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)C1
InChIInChI=1S/C28H39ClN6OS/c1-21-6-5-13-35(19-21)25-18-24(34-14-16-36-17-15-34)31-26(32-25)33-27(37)30-20-28(11-3-2-4-12-28)22-7-9-23(29)10-8-22/h7-10,18,21H,2-6,11-17,19-20H2,1H3,(H2,30,31,32,33,37)/t21-/m1/s1
InChIKeyLOADCLPHMXQHPV-OAQYLSRUSA-N
XLogP5.39
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.18
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133178963
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786565
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179324
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100786639
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
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-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788194
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133179423
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100787482
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100787005
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 125046295

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 100788231) is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)n2)C1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The InChIKey is LOADCLPHMXQHPV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H39ClN6OS/c1-21-6-5-13-35(19-21)25-18-24(34-14-16-36-17-15-34)31-26(32-25)33-27(37)30-20-28(11-3-2-4-12-28)22-7-9-23(29)10-8-22/h7-10,18,21H,2-6,11-17,19-20H2,1H3,(H2,30,31,32,33,37)/t21-/m1/s1.
What are the key properties of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 543.18 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100788231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).