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

C21H28FN5S — CID 100786106

IUPAC1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCc1cc(N2CCC(C)CC2)nc(NC(=S)NCCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H28FN5S/c1-15-9-12-27(13-10-15)19-14-16(2)24-20(25-19)26-21(28)23-11-3-4-17-5-7-18(22)8-6-17/h5-8,14-15H,3-4,9-13H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyNXYKXTCPCHNOIF-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.08
Rot. Bonds6

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

1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100786106) has the molecular formula C21H28FN5S and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100786106
Molecular FormulaC21H28FN5S
Molecular Weight401.56 g/mol
Exact Mass401.20
IUPAC Name1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCc1cc(N2CCC(C)CC2)nc(NC(=S)NCCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H28FN5S/c1-15-9-12-27(13-10-15)19-14-16(2)24-20(25-19)26-21(28)23-11-3-4-17-5-7-18(22)8-6-17/h5-8,14-15H,3-4,9-13H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyNXYKXTCPCHNOIF-UHFFFAOYSA-N
XLogP4.08
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.08
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-[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-[(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-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 125047048
1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100785867
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100789080
1-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785393
1-[3-(4-fluorophenyl)propyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100785987
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786048
N-[(4-fluorophenyl)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112910693
1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100786137
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100785983

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 100786106) is 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCCCc2ccc(F)cc2)n1.
What is the InChIKey of 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is NXYKXTCPCHNOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5S/c1-15-9-12-27(13-10-15)19-14-16(2)24-20(25-19)26-21(28)23-11-3-4-17-5-7-18(22)8-6-17/h5-8,14-15H,3-4,9-13H2,1-2H3,(H2,23,24,25,26,28).
What are the key properties of 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 401.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100786106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).