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

C20H27N5S — CID 100780937

IUPAC1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
SMILESCc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCc2ccccc2)n1
InChIInChI=1S/C20H27N5S/c1-14-9-15(2)13-25(12-14)18-10-16(3)22-19(23-18)24-20(26)21-11-17-7-5-4-6-8-17/h4-8,10,14-15H,9,11-13H2,1-3H3,(H2,21,22,23,24,26)/t14-,15-/m1/s1
InChIKeyNCRUCDMUELCVBF-HUUCEWRRSA-N
MW369.54 g/mol
LogP3.75
Rot. Bonds4

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

1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea (PubChem CID 100780937) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
PubChem CID100780937
Molecular FormulaC20H27N5S
Molecular Weight369.54 g/mol
Exact Mass369.20
IUPAC Name1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
SMILESCc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCc2ccccc2)n1
InChIInChI=1S/C20H27N5S/c1-14-9-15(2)13-25(12-14)18-10-16(3)22-19(23-18)24-20(26)21-11-17-7-5-4-6-8-17/h4-8,10,14-15H,9,11-13H2,1-3H3,(H2,21,22,23,24,26)/t14-,15-/m1/s1
InChIKeyNCRUCDMUELCVBF-HUUCEWRRSA-N
XLogP3.75
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
CID 100780879
1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
CID 100782062
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782824
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197333
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197337
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 133254355
1-[(4-chlorophenyl)methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781626
1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133197153
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782694
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782830
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789422
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
CID 19678097

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea (CID 100780937) is 1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea is Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea?
The InChIKey is NCRUCDMUELCVBF-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H27N5S/c1-14-9-15(2)13-25(12-14)18-10-16(3)22-19(23-18)24-20(26)21-11-17-7-5-4-6-8-17/h4-8,10,14-15H,9,11-13H2,1-3H3,(H2,21,22,23,24,26)/t14-,15-/m1/s1.
What are the key properties of 1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea?
1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea has a molecular weight of 369.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100780937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).