1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea

C26H37FN6S — CID 125047048

IUPAC1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1
InChIInChI=1S/C26H37FN6S/c1-19-6-4-14-32(17-19)23-16-24(33-15-5-7-20(2)18-33)30-25(29-23)31-26(34)28-13-3-8-21-9-11-22(27)12-10-21/h9-12,16,19-20H,3-8,13-15,17-18H2,1-2H3,(H2,28,29,30,31,34)/t19-,20-/m0/s1
InChIKeyWHQJLBRIJIUKGC-PMACEKPBSA-N
MW484.69 g/mol
LogP5.01
Rot. Bonds7

About 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea

1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea (PubChem CID 125047048) has the molecular formula C26H37FN6S and a molecular weight of 484.69 g/mol. Its IUPAC name is 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
PubChem CID125047048
Molecular FormulaC26H37FN6S
Molecular Weight484.69 g/mol
Exact Mass484.28
IUPAC Name1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1
InChIInChI=1S/C26H37FN6S/c1-19-6-4-14-32(17-19)23-16-24(33-15-5-7-20(2)18-33)30-25(29-23)31-26(34)28-13-3-8-21-9-11-22(27)12-10-21/h9-12,16,19-20H,3-8,13-15,17-18H2,1-2H3,(H2,28,29,30,31,34)/t19-,20-/m0/s1
InChIKeyWHQJLBRIJIUKGC-PMACEKPBSA-N
XLogP5.01
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-fluorophenyl)propyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100785987
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100785983
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785572
1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100785867
1-[(4-fluorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783338
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785499
1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 133197486
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785502
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786114
1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786106
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045590
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787143

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The IUPAC name of 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea (CID 125047048) is 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea.
What is the SMILES notation for 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The canonical SMILES for 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea is C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The InChIKey is WHQJLBRIJIUKGC-PMACEKPBSA-N. The full InChI is InChI=1S/C26H37FN6S/c1-19-6-4-14-32(17-19)23-16-24(33-15-5-7-20(2)18-33)30-25(29-23)31-26(34)28-13-3-8-21-9-11-22(27)12-10-21/h9-12,16,19-20H,3-8,13-15,17-18H2,1-2H3,(H2,28,29,30,31,34)/t19-,20-/m0/s1.
What are the key properties of 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea has a molecular weight of 484.69 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea is sourced from PubChem (CID 125047048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).