2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one

C21H24N2OS2 — CID 23935199

IUPAC2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one
SMILESCC(C)CCSc1nc2c(=O)c3c(sc2n1-c1ccccc1)CCCC3
InChIInChI=1S/C21H24N2OS2/c1-14(2)12-13-25-21-22-18-19(24)16-10-6-7-11-17(16)26-20(18)23(21)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3
InChIKeyUCIFYBBRUXVRHP-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.46
Rot. Bonds5

About 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one

2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one (PubChem CID 23935199) has the molecular formula C21H24N2OS2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one
PubChem CID23935199
Molecular FormulaC21H24N2OS2
Molecular Weight384.57 g/mol
Exact Mass384.13
IUPAC Name2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one
SMILESCC(C)CCSc1nc2c(=O)c3c(sc2n1-c1ccccc1)CCCC3
InChIInChI=1S/C21H24N2OS2/c1-14(2)12-13-25-21-22-18-19(24)16-10-6-7-11-17(16)26-20(18)23(21)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3
InChIKeyUCIFYBBRUXVRHP-UHFFFAOYSA-N
XLogP5.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one with MolForge

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Related Compounds

11-(4-methoxyphenyl)-10-(3-methylbutylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1352343
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983
5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23932065
12-benzyl-5-ethylsulfanyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23854578
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
11-ethyl-11-methyl-4-phenyl-5-prop-2-enylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23849996
2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2296029
N-(3-methylbutan-2-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811723
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 55419191
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile
CID 7459598
propan-2-yl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 8663133

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one?
The IUPAC name of 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one (CID 23935199) is 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one is CC(C)CCSc1nc2c(=O)c3c(sc2n1-c1ccccc1)CCCC3.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one?
The InChIKey is UCIFYBBRUXVRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS2/c1-14(2)12-13-25-21-22-18-19(24)16-10-6-7-11-17(16)26-20(18)23(21)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3.
What are the key properties of 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one?
2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one has a molecular weight of 384.57 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one is sourced from PubChem (CID 23935199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).