1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C21H36N6S — CID 133254306

IUPAC1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCCCC3C)nc(NC(=S)NC(C)(C)C)n2)CC1
InChIInChI=1S/C21H36N6S/c1-15-9-12-26(13-10-15)17-14-18(27-11-7-6-8-16(27)2)23-19(22-17)24-20(28)25-21(3,4)5/h14-16H,6-13H2,1-5H3,(H2,22,23,24,25,28)
InChIKeyXQZHAQVZMNYISH-UHFFFAOYSA-N
MW404.63 g/mol
LogP4.18
Rot. Bonds3

About 1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133254306) has the molecular formula C21H36N6S and a molecular weight of 404.63 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID133254306
Molecular FormulaC21H36N6S
Molecular Weight404.63 g/mol
Exact Mass404.27
IUPAC Name1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCCCC3C)nc(NC(=S)NC(C)(C)C)n2)CC1
InChIInChI=1S/C21H36N6S/c1-15-9-12-26(13-10-15)17-14-18(27-11-7-6-8-16(27)2)23-19(22-17)24-20(28)25-21(3,4)5/h14-16H,6-13H2,1-5H3,(H2,22,23,24,25,28)
InChIKeyXQZHAQVZMNYISH-UHFFFAOYSA-N
XLogP4.18
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.63
LogP ≤ 54.18
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-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790726
1-tert-butyl-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125048160
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045755
1-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125049132
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783342
1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100777262
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790916
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790942
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791278
1-cyclohexyl-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133180082

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133254306) is 1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCCCC3C)nc(NC(=S)NC(C)(C)C)n2)CC1.
What is the InChIKey of 1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is XQZHAQVZMNYISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6S/c1-15-9-12-26(13-10-15)17-14-18(27-11-7-6-8-16(27)2)23-19(22-17)24-20(28)25-21(3,4)5/h14-16H,6-13H2,1-5H3,(H2,22,23,24,25,28).
What are the key properties of 1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 404.63 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133254306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).