1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea

C22H30FN5S — CID 100786114

IUPAC1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESCc1cc(N2C[C@H](C)C[C@H](C)C2)nc(NC(=S)NCCCc2ccc(F)cc2)n1
InChIInChI=1S/C22H30FN5S/c1-15-11-16(2)14-28(13-15)20-12-17(3)25-21(26-20)27-22(29)24-10-4-5-18-6-8-19(23)9-7-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H2,24,25,26,27,29)/t15-,16+
InChIKeyQFVYOAAECPRGIF-IYBDPMFKSA-N
MW415.58 g/mol
LogP4.33
Rot. Bonds6

About 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea

1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea (PubChem CID 100786114) has the molecular formula C22H30FN5S and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
PubChem CID100786114
Molecular FormulaC22H30FN5S
Molecular Weight415.58 g/mol
Exact Mass415.22
IUPAC Name1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESCc1cc(N2C[C@H](C)C[C@H](C)C2)nc(NC(=S)NCCCc2ccc(F)cc2)n1
InChIInChI=1S/C22H30FN5S/c1-15-11-16(2)14-28(13-15)20-12-17(3)25-21(26-20)27-22(29)24-10-4-5-18-6-8-19(23)9-7-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H2,24,25,26,27,29)/t15-,16+
InChIKeyQFVYOAAECPRGIF-IYBDPMFKSA-N
XLogP4.33
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786106
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-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100786111
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 133254355
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 133178914
1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
CID 100780937
1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100785867
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783219
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783434
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-[3-(4-fluorophenyl)propyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100785987
1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
CID 100782062

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The IUPAC name of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea (CID 100786114) is 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea.
What is the SMILES notation for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The canonical SMILES for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea is Cc1cc(N2C[C@H](C)C[C@H](C)C2)nc(NC(=S)NCCCc2ccc(F)cc2)n1.
What is the InChIKey of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The InChIKey is QFVYOAAECPRGIF-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H30FN5S/c1-15-11-16(2)14-28(13-15)20-12-17(3)25-21(26-20)27-22(29)24-10-4-5-18-6-8-19(23)9-7-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H2,24,25,26,27,29)/t15-,16+.
What are the key properties of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea has a molecular weight of 415.58 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea is sourced from PubChem (CID 100786114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).