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

C24H33FN6S — CID 100783342

IUPAC1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H33FN6S/c1-17-10-13-30(14-11-17)21-15-22(31-12-4-3-5-18(31)2)28-23(27-21)29-24(32)26-16-19-6-8-20(25)9-7-19/h6-9,15,17-18H,3-5,10-14,16H2,1-2H3,(H2,26,27,28,29,32)/t18-/m0/s1
InChIKeyCBOKSIHKRJACGW-SFHVURJKSA-N
MW456.64 g/mol
LogP4.72
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100783342) has the molecular formula C24H33FN6S and a molecular weight of 456.64 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100783342
Molecular FormulaC24H33FN6S
Molecular Weight456.64 g/mol
Exact Mass456.25
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H33FN6S/c1-17-10-13-30(14-11-17)21-15-22(31-12-4-3-5-18(31)2)28-23(27-21)29-24(32)26-16-19-6-8-20(25)9-7-19/h6-9,15,17-18H,3-5,10-14,16H2,1-2H3,(H2,26,27,28,29,32)/t18-/m0/s1
InChIKeyCBOKSIHKRJACGW-SFHVURJKSA-N
XLogP4.72
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100781162
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-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783719
1-[(4-fluorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045782
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-[(4-fluorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783338
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133178897
1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781132
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783219
1-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125049132

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 100783342) is 1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is CBOKSIHKRJACGW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33FN6S/c1-17-10-13-30(14-11-17)21-15-22(31-12-4-3-5-18(31)2)28-23(27-21)29-24(32)26-16-19-6-8-20(25)9-7-19/h6-9,15,17-18H,3-5,10-14,16H2,1-2H3,(H2,26,27,28,29,32)/t18-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 456.64 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100783342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).