7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane

C18H19BrClN3OS — CID 177325819

IUPAC7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane
SMILESCC.CN(C)c1cccc(-n2c(=S)[nH]c3cc(Br)ccc3c2=O)c1Cl
InChIInChI=1S/C16H13BrClN3OS.C2H6/c1-20(2)12-4-3-5-13(14(12)18)21-15(22)10-7-6-9(17)8-11(10)19-16(21)23;1-2/h3-8H,1-2H3,(H,19,23);1-2H3
InChIKeyANQPAGWQBNJVHC-UHFFFAOYSA-N
MW440.79 g/mol
LogP5.56
Rot. Bonds2

About 7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane

7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane (PubChem CID 177325819) has the molecular formula C18H19BrClN3OS and a molecular weight of 440.79 g/mol. Its IUPAC name is 7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane.

Molecular Properties

Compound Name7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane
PubChem CID177325819
Molecular FormulaC18H19BrClN3OS
Molecular Weight440.79 g/mol
Exact Mass439.01
IUPAC Name7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane
SMILESCC.CN(C)c1cccc(-n2c(=S)[nH]c3cc(Br)ccc3c2=O)c1Cl
InChIInChI=1S/C16H13BrClN3OS.C2H6/c1-20(2)12-4-3-5-13(14(12)18)21-15(22)10-7-6-9(17)8-11(10)19-16(21)23;1-2/h3-8H,1-2H3,(H,19,23);1-2H3
InChIKeyANQPAGWQBNJVHC-UHFFFAOYSA-N
XLogP5.56
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.79
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325807
6-bromo-3-[2-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 106760210
7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325664
7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325795
6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 115378595
7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325644
6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione
CID 115378629
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588976
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770
3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
CID 177325632

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane?
The IUPAC name of 7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane (CID 177325819) is 7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane.
What is the SMILES notation for 7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane?
The canonical SMILES for 7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane is CC.CN(C)c1cccc(-n2c(=S)[nH]c3cc(Br)ccc3c2=O)c1Cl.
What is the InChIKey of 7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane?
The InChIKey is ANQPAGWQBNJVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3OS.C2H6/c1-20(2)12-4-3-5-13(14(12)18)21-15(22)10-7-6-9(17)8-11(10)19-16(21)23;1-2/h3-8H,1-2H3,(H,19,23);1-2H3.
What are the key properties of 7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane?
7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane has a molecular weight of 440.79 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane is sourced from PubChem (CID 177325819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).