3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H28N4OS — CID 142735856

IUPAC3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(NN)nc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C18H28N4OS/c1-5-6-9-22-16(23)14-12-8-7-11(18(2,3)4)10-13(12)24-15(14)20-17(22)21-19/h11H,5-10,19H2,1-4H3,(H,20,21)
InChIKeyIPSNBAXFSWNREN-UHFFFAOYSA-N
MW348.52 g/mol
LogP3.69
Rot. Bonds4

About 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 142735856) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID142735856
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(NN)nc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C18H28N4OS/c1-5-6-9-22-16(23)14-12-8-7-11(18(2,3)4)10-13(12)24-15(14)20-17(22)21-19/h11H,5-10,19H2,1-4H3,(H,20,21)
InChIKeyIPSNBAXFSWNREN-UHFFFAOYSA-N
XLogP3.69
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-tert-butyl-2-hydrazinyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735861
7-tert-butyl-2-hydrazinyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735863
7-tert-butyl-2-hydrazinyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735853
2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 7770921
2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7770943
(7R)-2-hydrazinyl-3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 750278
7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3832261
2-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1426292
7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 3533395
11-ethyl-10-hydrazinyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 913257
7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3722631
(7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 899410

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 142735856) is 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCn1c(NN)nc2sc3c(c2c1=O)CCC(C(C)(C)C)C3.
What is the InChIKey of 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IPSNBAXFSWNREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-5-6-9-22-16(23)14-12-8-7-11(18(2,3)4)10-13(12)24-15(14)20-17(22)21-19/h11H,5-10,19H2,1-4H3,(H,20,21).
What are the key properties of 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 348.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 142735856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).