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

C16H27N5S — CID 100775474

IUPAC1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NC(C)C)n1
InChIInChI=1S/C16H27N5S/c1-10(2)17-16(22)20-15-18-13(5)7-14(19-15)21-8-11(3)6-12(4)9-21/h7,10-12H,6,8-9H2,1-5H3,(H2,17,18,19,20,22)/t11-,12-/m1/s1
InChIKeyBCGMUAIKJPKHEJ-VXGBXAGGSA-N
MW321.49 g/mol
LogP2.96
Rot. Bonds3

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

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea (PubChem CID 100775474) has the molecular formula C16H27N5S and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea
PubChem CID100775474
Molecular FormulaC16H27N5S
Molecular Weight321.49 g/mol
Exact Mass321.20
IUPAC Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NC(C)C)n1
InChIInChI=1S/C16H27N5S/c1-10(2)17-16(22)20-15-18-13(5)7-14(19-15)21-8-11(3)6-12(4)9-21/h7,10-12H,6,8-9H2,1-5H3,(H2,17,18,19,20,22)/t11-,12-/m1/s1
InChIKeyBCGMUAIKJPKHEJ-VXGBXAGGSA-N
XLogP2.96
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.96
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-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775588
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197333
1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
CID 100780937
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 133254355
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785050
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785054
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048168
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778312
1-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048132
1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133154597

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea (CID 100775474) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea is Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NC(C)C)n1.
What is the InChIKey of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea?
The InChIKey is BCGMUAIKJPKHEJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H27N5S/c1-10(2)17-16(22)20-15-18-13(5)7-14(19-15)21-8-11(3)6-12(4)9-21/h7,10-12H,6,8-9H2,1-5H3,(H2,17,18,19,20,22)/t11-,12-/m1/s1.
What are the key properties of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea?
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea has a molecular weight of 321.49 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea is sourced from PubChem (CID 100775474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).