(2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

C14H15N3OS — CID 137216960

IUPAC(2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESCC[C@@H](C)[C@@H]1Nc2c3ccccc3nc(=S)n2C1=O
InChIInChI=1S/C14H15N3OS/c1-3-8(2)11-13(18)17-12(16-11)9-6-4-5-7-10(9)15-14(17)19/h4-8,11,16H,3H2,1-2H3/t8-,11+/m1/s1
InChIKeyMOTQNLQDCNDDNA-KCJUWKMLSA-N
MW273.36 g/mol
LogP3.25
Rot. Bonds2

About (2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

(2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 137216960) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is (2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name(2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
PubChem CID137216960
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name(2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESCC[C@@H](C)[C@@H]1Nc2c3ccccc3nc(=S)n2C1=O
InChIInChI=1S/C14H15N3OS/c1-3-8(2)11-13(18)17-12(16-11)9-6-4-5-7-10(9)15-14(17)19/h4-8,11,16H,3H2,1-2H3/t8-,11+/m1/s1
InChIKeyMOTQNLQDCNDDNA-KCJUWKMLSA-N
XLogP3.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The IUPAC name of (2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 137216960) is (2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for (2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for (2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is CC[C@@H](C)[C@@H]1Nc2c3ccccc3nc(=S)n2C1=O.
What is the InChIKey of (2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The InChIKey is MOTQNLQDCNDDNA-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-3-8(2)11-13(18)17-12(16-11)9-6-4-5-7-10(9)15-14(17)19/h4-8,11,16H,3H2,1-2H3/t8-,11+/m1/s1.
What are the key properties of (2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
(2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 273.36 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-butan-2-yl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 137216960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).