[4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione

C22H19BrClNOS — CID 141030970

IUPAC[4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione
SMILESCCOc1ccc(C(=S)c2ccc(Nc3ccc(Br)cc3)cc2Cl)c(C)c1
InChIInChI=1S/C22H19BrClNOS/c1-3-26-18-9-11-19(14(2)12-18)22(27)20-10-8-17(13-21(20)24)25-16-6-4-15(23)5-7-16/h4-13,25H,3H2,1-2H3
InChIKeyVZSRVSSISVIAFC-UHFFFAOYSA-N
MW460.82 g/mol
LogP7.32
Rot. Bonds6

About [4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione

[4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione (PubChem CID 141030970) has the molecular formula C22H19BrClNOS and a molecular weight of 460.82 g/mol. Its IUPAC name is [4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione.

Molecular Properties

Compound Name[4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione
PubChem CID141030970
Molecular FormulaC22H19BrClNOS
Molecular Weight460.82 g/mol
Exact Mass459.01
IUPAC Name[4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione
SMILESCCOc1ccc(C(=S)c2ccc(Nc3ccc(Br)cc3)cc2Cl)c(C)c1
InChIInChI=1S/C22H19BrClNOS/c1-3-26-18-9-11-19(14(2)12-18)22(27)20-10-8-17(13-21(20)24)25-16-6-4-15(23)5-7-16/h4-13,25H,3H2,1-2H3
InChIKeyVZSRVSSISVIAFC-UHFFFAOYSA-N
XLogP7.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.82
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(3-bromo-2-methylanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanone
CID 69341741
4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
CID 65499374
5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
CID 114891148
ethyl 4-[[2-(4-bromophenoxy)acetyl]amino]-2-chlorobenzoate
CID 92677982
[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone
CID 58677525
[2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione
CID 18460761
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
4-bromo-N-(4-ethoxy-2-methylphenyl)benzamide
CID 47267913
[2-chloro-4-(pyridin-2-ylamino)phenyl]-(2-methylphenyl)methanethione
CID 10268763

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione?
The IUPAC name of [4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione (CID 141030970) is [4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione.
What is the SMILES notation for [4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione?
The canonical SMILES for [4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione is CCOc1ccc(C(=S)c2ccc(Nc3ccc(Br)cc3)cc2Cl)c(C)c1.
What is the InChIKey of [4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione?
The InChIKey is VZSRVSSISVIAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClNOS/c1-3-26-18-9-11-19(14(2)12-18)22(27)20-10-8-17(13-21(20)24)25-16-6-4-15(23)5-7-16/h4-13,25H,3H2,1-2H3.
What are the key properties of [4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione?
[4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione has a molecular weight of 460.82 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione is sourced from PubChem (CID 141030970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).