4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

C15H20N6OS2 — CID 71654842

IUPAC4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCC(=S)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIInChI=1S/C15H20N6OS2/c1-10(23)17-2-3-20-4-6-21(7-5-20)15-13-11(18-9-19-15)8-12(24-13)14(16)22/h8-9H,2-7H2,1H3,(H2,16,22)(H,17,23)
InChIKeyIAZIQOBNUOFMFE-UHFFFAOYSA-N
MW364.50 g/mol
LogP0.85
Rot. Bonds5

About 4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71654842) has the molecular formula C15H20N6OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71654842
Molecular FormulaC15H20N6OS2
Molecular Weight364.50 g/mol
Exact Mass364.11
IUPAC Name4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCC(=S)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIInChI=1S/C15H20N6OS2/c1-10(23)17-2-3-20-4-6-21(7-5-20)15-13-11(18-9-19-15)8-12(24-13)14(16)22/h8-9H,2-7H2,1H3,(H2,16,22)(H,17,23)
InChIKeyIAZIQOBNUOFMFE-UHFFFAOYSA-N
XLogP0.85
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-{2-[1-(6-Carbamoylthieno[3,2-D]pyrimidin-4-Yl)piperidin-4-Yl]ethyl}-N'-Ethylthiophene-2,5-Dicarboxamide
CID 71304813
4-(4-{2-[(2,2-Dimethylpropanoyl)amino]ethyl}piperidin-1-Yl)thieno[3,2-D]pyrimidine-6-Carboxamide
CID 71304814
4-(4-{2-[(Methylsulfonyl)amino]ethyl}piperidin-1-Yl)thieno[3,2-D]pyrimidine-6-Carboxamide
CID 71304815
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid methyl-amide
CID 25230098
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid ethyl-amide
CID 25231167
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid iso-propylamide
CID 25231170
4-(4-(2-(Thiophene-2-carboxamido)ethyl)piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654773
4-[4-(2-Acetamidoethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654774
4-[4-(2-Acetamidoethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654840
4-[4-[2-(Ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654841
4-(4-(Pivalamidomethyl)piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654843
4-(4-(3-Pivalamidopropyl)piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654909

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide (CID 71654842) is 4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide is CC(=S)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1.
What is the InChIKey of 4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is IAZIQOBNUOFMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS2/c1-10(23)17-2-3-20-4-6-21(7-5-20)15-13-11(18-9-19-15)8-12(24-13)14(16)22/h8-9H,2-7H2,1H3,(H2,16,22)(H,17,23).
What are the key properties of 4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 364.50 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71654842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).