4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide

C13H16N4OS2 — CID 79680495

IUPAC4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide
SMILESCc1sc2ncnc(N3CCOC(C(N)=S)C3)c2c1C
InChIInChI=1S/C13H16N4OS2/c1-7-8(2)20-13-10(7)12(15-6-16-13)17-3-4-18-9(5-17)11(14)19/h6,9H,3-5H2,1-2H3,(H2,14,19)
InChIKeyWSXAXXUMPNFBSJ-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.80
Rot. Bonds2

About 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide

4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide (PubChem CID 79680495) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide
PubChem CID79680495
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide
SMILESCc1sc2ncnc(N3CCOC(C(N)=S)C3)c2c1C
InChIInChI=1S/C13H16N4OS2/c1-7-8(2)20-13-10(7)12(15-6-16-13)17-3-4-18-9(5-17)11(14)19/h6,9H,3-5H2,1-2H3,(H2,14,19)
InChIKeyWSXAXXUMPNFBSJ-UHFFFAOYSA-N
XLogP1.80
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.80
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

2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine
CID 81210775
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 62067433
1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethanamine
CID 103976599
4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide
CID 22110109
5,6-dimethyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 2973940
4-(3-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80672734
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 9279863
4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80673981
(2R)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
CID 97187940
(3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol
CID 50955338
4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80670146
4-(6-methylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carboxylic acid
CID 63617713

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide?
The IUPAC name of 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide (CID 79680495) is 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide is Cc1sc2ncnc(N3CCOC(C(N)=S)C3)c2c1C.
What is the InChIKey of 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide?
The InChIKey is WSXAXXUMPNFBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-7-8(2)20-13-10(7)12(15-6-16-13)17-3-4-18-9(5-17)11(14)19/h6,9H,3-5H2,1-2H3,(H2,14,19).
What are the key properties of 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide?
4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide has a molecular weight of 308.43 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carbothioamide is sourced from PubChem (CID 79680495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).