2,4-dibromo-N-methylaniline;thiobenzaldehyde

C14H13Br2NS — CID 144892978

IUPAC2,4-dibromo-N-methylaniline;thiobenzaldehyde
SMILESCNc1ccc(Br)cc1Br.S=Cc1ccccc1
InChIInChI=1S/C7H7Br2N.C7H6S/c1-10-7-3-2-5(8)4-6(7)9;8-6-7-4-2-1-3-5-7/h2-4,10H,1H3;1-6H
InChIKeyABACMSSEEMUGHK-UHFFFAOYSA-N
MW387.14 g/mol
LogP5.29
Rot. Bonds2

About 2,4-dibromo-N-methylaniline;thiobenzaldehyde

2,4-dibromo-N-methylaniline;thiobenzaldehyde (PubChem CID 144892978) has the molecular formula C14H13Br2NS and a molecular weight of 387.14 g/mol. Its IUPAC name is 2,4-dibromo-N-methylaniline;thiobenzaldehyde.

Molecular Properties

Compound Name2,4-dibromo-N-methylaniline;thiobenzaldehyde
PubChem CID144892978
Molecular FormulaC14H13Br2NS
Molecular Weight387.14 g/mol
Exact Mass384.91
IUPAC Name2,4-dibromo-N-methylaniline;thiobenzaldehyde
SMILESCNc1ccc(Br)cc1Br.S=Cc1ccccc1
InChIInChI=1S/C7H7Br2N.C7H6S/c1-10-7-3-2-5(8)4-6(7)9;8-6-7-4-2-1-3-5-7/h2-4,10H,1H3;1-6H
InChIKeyABACMSSEEMUGHK-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.14
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-methyl-2-phenylaniline
CID 69363671
4-bromo-N-methyl-2-phenylaniline;butanal
CID 156801590
6-N-(2,4-dibromophenyl)-2-N-methylpyridine-2,6-diamine
CID 80801057
2,4-dibromo-N-(2-phenylcyclohexyl)aniline
CID 63427209
N-[5-bromo-2-(methylamino)phenyl]benzamide
CID 175288167
2-(2,4-dibromoanilino)acetonitrile
CID 61473879
N-[[5-bromo-2-(methylamino)phenyl]-phenylmethylidene]hydroxylamine
CID 625564
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
2,6-dibromo-N-(2,4-dibromophenyl)aniline
CID 101290135
N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide
CID 3694417
2,4-dibromo-N-[(2-chlorophenyl)methyl]aniline
CID 43229923
2-[4-bromo-2-(methylamino)phenyl]-2-methylpropanal
CID 143821318

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-methylaniline;thiobenzaldehyde?
The IUPAC name of 2,4-dibromo-N-methylaniline;thiobenzaldehyde (CID 144892978) is 2,4-dibromo-N-methylaniline;thiobenzaldehyde.
What is the SMILES notation for 2,4-dibromo-N-methylaniline;thiobenzaldehyde?
The canonical SMILES for 2,4-dibromo-N-methylaniline;thiobenzaldehyde is CNc1ccc(Br)cc1Br.S=Cc1ccccc1.
What is the InChIKey of 2,4-dibromo-N-methylaniline;thiobenzaldehyde?
The InChIKey is ABACMSSEEMUGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br2N.C7H6S/c1-10-7-3-2-5(8)4-6(7)9;8-6-7-4-2-1-3-5-7/h2-4,10H,1H3;1-6H.
What are the key properties of 2,4-dibromo-N-methylaniline;thiobenzaldehyde?
2,4-dibromo-N-methylaniline;thiobenzaldehyde has a molecular weight of 387.14 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-methylaniline;thiobenzaldehyde is sourced from PubChem (CID 144892978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).