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

C21H28FN5S — CID 100786111

IUPAC1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESCc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H28FN5S/c1-15-14-19(27-13-4-3-6-16(27)2)25-20(24-15)26-21(28)23-12-5-7-17-8-10-18(22)11-9-17/h8-11,14,16H,3-7,12-13H2,1-2H3,(H2,23,24,25,26,28)/t16-/m0/s1
InChIKeyHLFHLJYTOSAXBQ-INIZCTEOSA-N
MW401.56 g/mol
LogP4.22
Rot. Bonds6

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

1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 100786111) 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-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
PubChem CID100786111
Molecular FormulaC21H28FN5S
Molecular Weight401.56 g/mol
Exact Mass401.20
IUPAC Name1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESCc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H28FN5S/c1-15-14-19(27-13-4-3-6-16(27)2)25-20(24-15)26-21(28)23-12-5-7-17-8-10-18(22)11-9-17/h8-11,14,16H,3-7,12-13H2,1-2H3,(H2,23,24,25,26,28)/t16-/m0/s1
InChIKeyHLFHLJYTOSAXBQ-INIZCTEOSA-N
XLogP4.22
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 ≤ 54.22
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-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045590
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-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786106
1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783719
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786114
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785720
1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777803
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784412
1-[(4-fluorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045782
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-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 100786111) is 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCCCc2ccc(F)cc2)n1.
What is the InChIKey of 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The InChIKey is HLFHLJYTOSAXBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28FN5S/c1-15-14-19(27-13-4-3-6-16(27)2)25-20(24-15)26-21(28)23-12-5-7-17-8-10-18(22)11-9-17/h8-11,14,16H,3-7,12-13H2,1-2H3,(H2,23,24,25,26,28)/t16-/m0/s1.
What are the key properties of 1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 401.56 g/mol, XLogP of 4.22, 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-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100786111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).