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

C24H33ClN6S — CID 125047061

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C24H33ClN6S/c1-17-6-5-12-30(16-17)21-14-22(31-13-4-3-7-18(31)2)28-23(27-21)29-24(32)26-15-19-8-10-20(25)11-9-19/h8-11,14,17-18H,3-7,12-13,15-16H2,1-2H3,(H2,26,27,28,29,32)/t17-,18-/m0/s1
InChIKeyWSKNFBCTKZATRU-ROUUACIJSA-N
MW473.09 g/mol
LogP5.23
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 125047061) has the molecular formula C24H33ClN6S and a molecular weight of 473.09 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
PubChem CID125047061
Molecular FormulaC24H33ClN6S
Molecular Weight473.09 g/mol
Exact Mass472.22
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C24H33ClN6S/c1-17-6-5-12-30(16-17)21-14-22(31-13-4-3-7-18(31)2)28-23(27-21)29-24(32)26-15-19-8-10-20(25)11-9-19/h8-11,14,17-18H,3-7,12-13,15-16H2,1-2H3,(H2,26,27,28,29,32)/t17-,18-/m0/s1
InChIKeyWSKNFBCTKZATRU-ROUUACIJSA-N
XLogP5.23
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 ≤ 55.23
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-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 100781569
1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100781546
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100779964
1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 133197163
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125048113
1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781575
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197324
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125046271
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
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-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 125046604

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 125047061) is 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The InChIKey is WSKNFBCTKZATRU-ROUUACIJSA-N. The full InChI is InChI=1S/C24H33ClN6S/c1-17-6-5-12-30(16-17)21-14-22(31-13-4-3-7-18(31)2)28-23(27-21)29-24(32)26-15-19-8-10-20(25)11-9-19/h8-11,14,17-18H,3-7,12-13,15-16H2,1-2H3,(H2,26,27,28,29,32)/t17-,18-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 473.09 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 125047061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).