5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

C19H19BrCl2N2O2S — CID 17350952

IUPAC5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19BrCl2N2O2S/c1-11(2)7-8-26-17-6-3-12(20)9-14(17)18(25)24-19(27)23-16-5-4-13(21)10-15(16)22/h3-6,9-11H,7-8H2,1-2H3,(H2,23,24,25,27)
InChIKeyJNEXCNLBDMOYEK-UHFFFAOYSA-N
MW490.25 g/mol
LogP6.31
Rot. Bonds6

About 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17350952) has the molecular formula C19H19BrCl2N2O2S and a molecular weight of 490.25 g/mol. Its IUPAC name is 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17350952
Molecular FormulaC19H19BrCl2N2O2S
Molecular Weight490.25 g/mol
Exact Mass487.97
IUPAC Name5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19BrCl2N2O2S/c1-11(2)7-8-26-17-6-3-12(20)9-14(17)18(25)24-19(27)23-16-5-4-13(21)10-15(16)22/h3-6,9-11H,7-8H2,1-2H3,(H2,23,24,25,27)
InChIKeyJNEXCNLBDMOYEK-UHFFFAOYSA-N
XLogP6.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.25
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583
5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 17350992
5-bromo-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350998
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-N-(2,4-dichlorophenyl)-2-propoxybenzamide
CID 17351367
5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113390
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17350986
3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339735
N-[(2,4-dichlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355875
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17350952) is 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is JNEXCNLBDMOYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrCl2N2O2S/c1-11(2)7-8-26-17-6-3-12(20)9-14(17)18(25)24-19(27)23-16-5-4-13(21)10-15(16)22/h3-6,9-11H,7-8H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 490.25 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17350952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).