1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea

C24H33ClN6S — CID 100781569

IUPAC1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C24H33ClN6S/c1-17-5-3-11-30(15-17)21-13-22(31-12-4-6-18(2)16-31)28-23(27-21)29-24(32)26-14-19-7-9-20(25)10-8-19/h7-10,13,17-18H,3-6,11-12,14-16H2,1-2H3,(H2,26,27,28,29,32)/t17-,18-/m1/s1
InChIKeyDLZQBADDBBMNJW-QZTJIDSGSA-N
MW473.09 g/mol
LogP5.09
Rot. Bonds5

About 1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea

1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea (PubChem CID 100781569) has the molecular formula C24H33ClN6S and a molecular weight of 473.09 g/mol. Its IUPAC name is 1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
PubChem CID100781569
Molecular FormulaC24H33ClN6S
Molecular Weight473.09 g/mol
Exact Mass472.22
IUPAC Name1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C24H33ClN6S/c1-17-5-3-11-30(15-17)21-13-22(31-12-4-6-18(2)16-31)28-23(27-21)29-24(32)26-14-19-7-9-20(25)10-8-19/h7-10,13,17-18H,3-6,11-12,14-16H2,1-2H3,(H2,26,27,28,29,32)/t17-,18-/m1/s1
InChIKeyDLZQBADDBBMNJW-QZTJIDSGSA-N
XLogP5.09
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.09
LogP ≤ 55.09
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-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100781546
1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047061
1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781575
1-[(4-methylphenyl)methyl]-3-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045947
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197324
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312
1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 125046604
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197315
1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045564
1-[(4-fluorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783338
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
CID 133254696
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100780825

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea (CID 100781569) is 1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea is C[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea?
The InChIKey is DLZQBADDBBMNJW-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H33ClN6S/c1-17-5-3-11-30(15-17)21-13-22(31-12-4-6-18(2)16-31)28-23(27-21)29-24(32)26-14-19-7-9-20(25)10-8-19/h7-10,13,17-18H,3-6,11-12,14-16H2,1-2H3,(H2,26,27,28,29,32)/t17-,18-/m1/s1.
What are the key properties of 1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea?
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea has a molecular weight of 473.09 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 100781569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).