4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one

C12H13N3OS — CID 79961632

IUPAC4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one
SMILESCN1C(=O)N=C(N)C12CCSc1ccccc12
InChIInChI=1S/C12H13N3OS/c1-15-11(16)14-10(13)12(15)6-7-17-9-5-3-2-4-8(9)12/h2-5H,6-7H2,1H3,(H2,13,14,16)
InChIKeyLZPXRQNUWLNTAR-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.80
Rot. Bonds

About 4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one

4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one (PubChem CID 79961632) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one.

Molecular Properties

Compound Name4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one
PubChem CID79961632
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one
SMILESCN1C(=O)N=C(N)C12CCSc1ccccc12
InChIInChI=1S/C12H13N3OS/c1-15-11(16)14-10(13)12(15)6-7-17-9-5-3-2-4-8(9)12/h2-5H,6-7H2,1H3,(H2,13,14,16)
InChIKeyLZPXRQNUWLNTAR-UHFFFAOYSA-N
XLogP1.80
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4'-amino-1'-propan-2-ylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one
CID 79968138
5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine
CID 19935502
4-methyl-2,3-dihydrothiochromene-4-thiol
CID 142608887
4'-amino-1'-(2-methoxyethyl)-1-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-2'-one
CID 115420968
4-hydroxy-2,3-dihydrothiochromene-4-carboxamide
CID 62213241
4-bromo-4-ethyl-2,3-dihydrothiochromene
CID 172717703
4'-amino-1'-cyclopropylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-2'-one
CID 79960470
4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydrothiochromen-4-amine
CID 43558980
4-amino-1-benzyl-8-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 79967037
2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid
CID 79367441
1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine
CID 79496560
4'-amino-1'-(2-methoxyethyl)spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazole]-2'-one
CID 79968231

Frequently Asked Questions

What is the IUPAC name of 4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one?
The IUPAC name of 4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one (CID 79961632) is 4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one.
What is the SMILES notation for 4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one?
The canonical SMILES for 4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one is CN1C(=O)N=C(N)C12CCSc1ccccc12.
What is the InChIKey of 4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one?
The InChIKey is LZPXRQNUWLNTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-15-11(16)14-10(13)12(15)6-7-17-9-5-3-2-4-8(9)12/h2-5H,6-7H2,1H3,(H2,13,14,16).
What are the key properties of 4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one?
4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one has a molecular weight of 247.32 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-amino-1'-methylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one is sourced from PubChem (CID 79961632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).