2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide

C16H21N3OS2 — CID 82032206

IUPAC2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide
SMILESCC(C)(C)C1CCc2c(sc3ncn(CC(N)=S)c(=O)c23)C1
InChIInChI=1S/C16H21N3OS2/c1-16(2,3)9-4-5-10-11(6-9)22-14-13(10)15(20)19(8-18-14)7-12(17)21/h8-9H,4-7H2,1-3H3,(H2,17,21)
InChIKeyHTILPYGSOUVSEN-UHFFFAOYSA-N
MW335.50 g/mol
LogP2.90
Rot. Bonds2

About 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide

2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide (PubChem CID 82032206) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide
PubChem CID82032206
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide
SMILESCC(C)(C)C1CCc2c(sc3ncn(CC(N)=S)c(=O)c23)C1
InChIInChI=1S/C16H21N3OS2/c1-16(2,3)9-4-5-10-11(6-9)22-14-13(10)15(20)19(8-18-14)7-12(17)21/h8-9H,4-7H2,1-3H3,(H2,17,21)
InChIKeyHTILPYGSOUVSEN-UHFFFAOYSA-N
XLogP2.90
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708410
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-tert-butylphenyl)acetamide
CID 44644565
pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 44636655
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-fluorophenyl)acetamide
CID 44636341
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 4111003
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,5-dichlorophenyl)acetamide
CID 5113416
methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 44640361
ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7710199
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4559782
propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638049
(2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid
CID 1404426
methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638645

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide?
The IUPAC name of 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide (CID 82032206) is 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide.
What is the SMILES notation for 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide?
The canonical SMILES for 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide is CC(C)(C)C1CCc2c(sc3ncn(CC(N)=S)c(=O)c23)C1.
What is the InChIKey of 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide?
The InChIKey is HTILPYGSOUVSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-16(2,3)9-4-5-10-11(6-9)22-14-13(10)15(20)19(8-18-14)7-12(17)21/h8-9H,4-7H2,1-3H3,(H2,17,21).
What are the key properties of 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide?
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide has a molecular weight of 335.50 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide is sourced from PubChem (CID 82032206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).