2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide

C14H19N5S2 — CID 63342372

IUPAC2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C14H19N5S2/c1-14(2,13(15)20)19-6-4-18(5-7-19)11-10-3-8-21-12(10)17-9-16-11/h3,8-9H,4-7H2,1-2H3,(H2,15,20)
InChIKeyYBUWMVXOOZXXPA-UHFFFAOYSA-N
MW321.48 g/mol
LogP1.88
Rot. Bonds3

About 2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide

2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide (PubChem CID 63342372) has the molecular formula C14H19N5S2 and a molecular weight of 321.48 g/mol. Its IUPAC name is 2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide
PubChem CID63342372
Molecular FormulaC14H19N5S2
Molecular Weight321.48 g/mol
Exact Mass321.11
IUPAC Name2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C14H19N5S2/c1-14(2,13(15)20)19-6-4-18(5-7-19)11-10-3-8-21-12(10)17-9-16-11/h3,8-9H,4-7H2,1-2H3,(H2,15,20)
InChIKeyYBUWMVXOOZXXPA-UHFFFAOYSA-N
XLogP1.88
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 2098585
2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid
CID 136552694
2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 139008779
4-thieno[2,3-d]pyrimidin-4-ylmorpholine
CID 2457329
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 163343513
2-methyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one
CID 171995839
4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine
CID 157019262
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
4-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133433651

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide?
The IUPAC name of 2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide (CID 63342372) is 2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide is CC(C)(C(N)=S)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide?
The InChIKey is YBUWMVXOOZXXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S2/c1-14(2,13(15)20)19-6-4-18(5-7-19)11-10-3-8-21-12(10)17-9-16-11/h3,8-9H,4-7H2,1-2H3,(H2,15,20).
What are the key properties of 2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide?
2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide has a molecular weight of 321.48 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide is sourced from PubChem (CID 63342372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).