2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide

C13H19N5OS — CID 107547028

IUPAC2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
SMILESCc1cc(C(N)=S)nc(N2CCC(CC(N)=O)CC2)n1
InChIInChI=1S/C13H19N5OS/c1-8-6-10(12(15)20)17-13(16-8)18-4-2-9(3-5-18)7-11(14)19/h6,9H,2-5,7H2,1H3,(H2,14,19)(H2,15,20)
InChIKeyOOZQSWFVKDCGCM-UHFFFAOYSA-N
MW293.40 g/mol
LogP0.51
Rot. Bonds4

About 2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide

2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide (PubChem CID 107547028) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
PubChem CID107547028
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
SMILESCc1cc(C(N)=S)nc(N2CCC(CC(N)=O)CC2)n1
InChIInChI=1S/C13H19N5OS/c1-8-6-10(12(15)20)17-13(16-8)18-4-2-9(3-5-18)7-11(14)19/h6,9H,2-5,7H2,1H3,(H2,14,19)(H2,15,20)
InChIKeyOOZQSWFVKDCGCM-UHFFFAOYSA-N
XLogP0.51
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 50.51
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

2-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547245
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 66509632
2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
CID 107547420
2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547072
6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
CID 107547681
methyl 2-(4-aminopiperidin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 69357108
2-(4-ethylpiperidin-1-yl)-6-methylpyrimidine-4-carboximidamide
CID 107550246
6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide
CID 107547818
6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide
CID 107547883
2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546727
ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
CID 107546692
2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547264

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide (CID 107547028) is 2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide is Cc1cc(C(N)=S)nc(N2CCC(CC(N)=O)CC2)n1.
What is the InChIKey of 2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide?
The InChIKey is OOZQSWFVKDCGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-8-6-10(12(15)20)17-13(16-8)18-4-2-9(3-5-18)7-11(14)19/h6,9H,2-5,7H2,1H3,(H2,14,19)(H2,15,20).
What are the key properties of 2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide?
2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide has a molecular weight of 293.40 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide is sourced from PubChem (CID 107547028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).