N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide

C12H17N5OS — CID 107547961

IUPACN-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2nccc(C(N)=S)n2)CC1
InChIInChI=1S/C12H17N5OS/c1-8(18)15-9-3-6-17(7-4-9)12-14-5-2-10(16-12)11(13)19/h2,5,9H,3-4,6-7H2,1H3,(H2,13,19)(H,15,18)
InChIKeySTUPIPWQTDDUTB-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.22
Rot. Bonds3

About N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide

N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide (PubChem CID 107547961) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide
PubChem CID107547961
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC NameN-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2nccc(C(N)=S)n2)CC1
InChIInChI=1S/C12H17N5OS/c1-8(18)15-9-3-6-17(7-4-9)12-14-5-2-10(16-12)11(13)19/h2,5,9H,3-4,6-7H2,1H3,(H2,13,19)(H,15,18)
InChIKeySTUPIPWQTDDUTB-UHFFFAOYSA-N
XLogP0.22
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.22
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-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 114081983
2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide
CID 107546542
2-(azepan-1-yl)pyrimidine-4-carbothioamide
CID 107546180
N-cyclopentyl-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109298035
N-[1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 162626102
N-[(3S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 95130529
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
CID 107548161
N-[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]acetamide
CID 133300182
2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 140686303
2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 123733519
(2S)-N-cyclopropyl-2-hydroxy-2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 129489968
2,5-dimethyl-N-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrazole-3-carboxamide
CID 172899580

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide?
The IUPAC name of N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide (CID 107547961) is N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2nccc(C(N)=S)n2)CC1.
What is the InChIKey of N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide?
The InChIKey is STUPIPWQTDDUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-8(18)15-9-3-6-17(7-4-9)12-14-5-2-10(16-12)11(13)19/h2,5,9H,3-4,6-7H2,1H3,(H2,13,19)(H,15,18).
What are the key properties of N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide?
N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide has a molecular weight of 279.37 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide is sourced from PubChem (CID 107547961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).