1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea

C25H33Cl2N5S — CID 100788844

IUPAC1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea
SMILESC[C@@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)n2)C1
InChIInChI=1S/C25H33Cl2N5S/c1-17-11-18(2)15-32(14-17)22-13-21(27)29-23(30-22)31-24(33)28-16-25(9-4-3-5-10-25)19-7-6-8-20(26)12-19/h6-8,12-13,17-18H,3-5,9-11,14-16H2,1-2H3,(H2,28,29,30,31,33)/t17-,18+
InChIKeyAZGUQNIWEQESST-HDICACEKSA-N
MW506.55 g/mol
LogP6.45
Rot. Bonds5

About 1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea

1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea (PubChem CID 100788844) has the molecular formula C25H33Cl2N5S and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea
PubChem CID100788844
Molecular FormulaC25H33Cl2N5S
Molecular Weight506.55 g/mol
Exact Mass505.18
IUPAC Name1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea
SMILESC[C@@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)n2)C1
InChIInChI=1S/C25H33Cl2N5S/c1-17-11-18(2)15-32(14-17)22-13-21(27)29-23(30-22)31-24(33)28-16-25(9-4-3-5-10-25)19-7-6-8-20(26)12-19/h6-8,12-13,17-18H,3-5,9-11,14-16H2,1-2H3,(H2,28,29,30,31,33)/t17-,18+
InChIKeyAZGUQNIWEQESST-HDICACEKSA-N
XLogP6.45
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.45
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-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 133178846
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100787528
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100787523
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100789923
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100787482
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787816
1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178995
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100789739
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100790039
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100788349
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178802
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133179339

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea?
The IUPAC name of 1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea (CID 100788844) is 1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea?
The canonical SMILES for 1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea is C[C@@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)n2)C1.
What is the InChIKey of 1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea?
The InChIKey is AZGUQNIWEQESST-HDICACEKSA-N. The full InChI is InChI=1S/C25H33Cl2N5S/c1-17-11-18(2)15-32(14-17)22-13-21(27)29-23(30-22)31-24(33)28-16-25(9-4-3-5-10-25)19-7-6-8-20(26)12-19/h6-8,12-13,17-18H,3-5,9-11,14-16H2,1-2H3,(H2,28,29,30,31,33)/t17-,18+.
What are the key properties of 1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea?
1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea has a molecular weight of 506.55 g/mol, XLogP of 6.45, 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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea is sourced from PubChem (CID 100788844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).