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

C16H27N5S — CID 133154597

IUPAC1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCc1cc(N2CCCC(C)C2)nc(NC(=S)NC(C)(C)C)n1
InChIInChI=1S/C16H27N5S/c1-11-7-6-8-21(10-11)13-9-12(2)17-14(18-13)19-15(22)20-16(3,4)5/h9,11H,6-8,10H2,1-5H3,(H2,17,18,19,20,22)
InChIKeyHEHPWNMIOXIAJU-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.11
Rot. Bonds2

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

1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133154597) has the molecular formula C16H27N5S and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID133154597
Molecular FormulaC16H27N5S
Molecular Weight321.49 g/mol
Exact Mass321.20
IUPAC Name1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCc1cc(N2CCCC(C)C2)nc(NC(=S)NC(C)(C)C)n1
InChIInChI=1S/C16H27N5S/c1-11-7-6-8-21(10-11)13-9-12(2)17-14(18-13)19-15(22)20-16(3,4)5/h9,11H,6-8,10H2,1-5H3,(H2,17,18,19,20,22)
InChIKeyHEHPWNMIOXIAJU-UHFFFAOYSA-N
XLogP3.11
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.11
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-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133254321
N-tert-butyl-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112924754
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-methylthiourea
CID 133260698
1-tert-butyl-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125048160
1-(3-methoxypropyl)-3-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125049254
1-methyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 125048674
1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100776557
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 125047108
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100779191
1-[(2-chlorophenyl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100782054
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048168
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133179032

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133154597) is 1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is Cc1cc(N2CCCC(C)C2)nc(NC(=S)NC(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is HEHPWNMIOXIAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5S/c1-11-7-6-8-21(10-11)13-9-12(2)17-14(18-13)19-15(22)20-16(3,4)5/h9,11H,6-8,10H2,1-5H3,(H2,17,18,19,20,22).
What are the key properties of 1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 321.49 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133154597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).