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

C26H37FN6S — CID 100785983

IUPAC1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1
InChIInChI=1S/C26H37FN6S/c1-19-7-6-15-32(18-19)23-17-24(33-16-4-3-8-20(33)2)30-25(29-23)31-26(34)28-14-5-9-21-10-12-22(27)13-11-21/h10-13,17,19-20H,3-9,14-16,18H2,1-2H3,(H2,28,29,30,31,34)/t19-,20+/m1/s1
InChIKeyRECYGUPZUJVAFS-UXHICEINSA-N
MW484.69 g/mol
LogP5.15
Rot. Bonds7

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

1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 100785983) has the molecular formula C26H37FN6S and a molecular weight of 484.69 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
PubChem CID100785983
Molecular FormulaC26H37FN6S
Molecular Weight484.69 g/mol
Exact Mass484.28
IUPAC Name1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1
InChIInChI=1S/C26H37FN6S/c1-19-7-6-15-32(18-19)23-17-24(33-16-4-3-8-20(33)2)30-25(29-23)31-26(34)28-14-5-9-21-10-12-22(27)13-11-21/h10-13,17,19-20H,3-9,14-16,18H2,1-2H3,(H2,28,29,30,31,34)/t19-,20+/m1/s1
InChIKeyRECYGUPZUJVAFS-UXHICEINSA-N
XLogP5.15
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 ≤ 55.15
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-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 125047048
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045590
1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100786111
1-[3-(4-fluorophenyl)propyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100785987
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125048113
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785572
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
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-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 125048130
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777662
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-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783342

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 100785983) is 1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is C[C@@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The InChIKey is RECYGUPZUJVAFS-UXHICEINSA-N. The full InChI is InChI=1S/C26H37FN6S/c1-19-7-6-15-32(18-19)23-17-24(33-16-4-3-8-20(33)2)30-25(29-23)31-26(34)28-14-5-9-21-10-12-22(27)13-11-21/h10-13,17,19-20H,3-9,14-16,18H2,1-2H3,(H2,28,29,30,31,34)/t19-,20+/m1/s1.
What are the key properties of 1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 484.69 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100785983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).