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

C23H32N6S — CID 100784412

IUPAC1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C23H32N6S/c1-17-15-21(29-14-4-3-7-18(29)2)26-22(25-17)27-23(30)24-16-19-8-10-20(11-9-19)28-12-5-6-13-28/h8-11,15,18H,3-7,12-14,16H2,1-2H3,(H2,24,25,26,27,30)/t18-/m0/s1
InChIKeyJYMDJTIRVCXUSD-SFHVURJKSA-N
MW424.62 g/mol
LogP4.25
Rot. Bonds5

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

1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 100784412) has the molecular formula C23H32N6S and a molecular weight of 424.62 g/mol. Its IUPAC name is 1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
PubChem CID100784412
Molecular FormulaC23H32N6S
Molecular Weight424.62 g/mol
Exact Mass424.24
IUPAC Name1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C23H32N6S/c1-17-15-21(29-14-4-3-7-18(29)2)26-22(25-17)27-23(30)24-16-19-8-10-20(11-9-19)28-12-5-6-13-28/h8-11,15,18H,3-7,12-14,16H2,1-2H3,(H2,24,25,26,27,30)/t18-/m0/s1
InChIKeyJYMDJTIRVCXUSD-SFHVURJKSA-N
XLogP4.25
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254636
1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 133197163
1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781132
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-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783342
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-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777803
1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100786111
1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100781162
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791437

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 100784412) is 1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The InChIKey is JYMDJTIRVCXUSD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32N6S/c1-17-15-21(29-14-4-3-7-18(29)2)26-22(25-17)27-23(30)24-16-19-8-10-20(11-9-19)28-12-5-6-13-28/h8-11,15,18H,3-7,12-14,16H2,1-2H3,(H2,24,25,26,27,30)/t18-/m0/s1.
What are the key properties of 1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 424.62 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 100784412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).