3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H23N3OS — CID 6903255

IUPAC3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C21H23N3OS/c1-21(2,3)15-10-8-14(9-11-15)12-23-24-13-22-19-18(20(24)25)16-6-4-5-7-17(16)26-19/h8-13H,4-7H2,1-3H3/b23-12+
InChIKeyZTYXBIRENBNCDG-FSJBWODESA-N
MW365.50 g/mol
LogP4.52
Rot. Bonds2

About 3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6903255) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6903255
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C21H23N3OS/c1-21(2,3)15-10-8-14(9-11-15)12-23-24-13-22-19-18(20(24)25)16-6-4-5-7-17(16)26-19/h8-13H,4-7H2,1-3H3/b23-12+
InChIKeyZTYXBIRENBNCDG-FSJBWODESA-N
XLogP4.52
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23934348
3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6904577
3-[[4-(diethylamino)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2350215
3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719105
3-[(2,6-difluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23795578
3-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137172012
3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6038003
methyl 4-[[2-methoxy-4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]methyl]benzoate
CID 23733595
3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid
CID 5498848
3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6898268
N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide
CID 55353183
3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6167405

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6903255) is 3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)c1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZTYXBIRENBNCDG-FSJBWODESA-N. The full InChI is InChI=1S/C21H23N3OS/c1-21(2,3)15-10-8-14(9-11-15)12-23-24-13-22-19-18(20(24)25)16-6-4-5-7-17(16)26-19/h8-13H,4-7H2,1-3H3/b23-12+.
What are the key properties of 3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 365.50 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6903255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).