3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide

C18H17BrClN3O4S — CID 4956152

IUPAC3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C18H17BrClN3O4S/c1-2-3-8-27-16-7-4-11(9-13(16)19)17(24)22-18(28)21-14-6-5-12(20)10-15(14)23(25)26/h4-7,9-10H,2-3,8H2,1H3,(H2,21,22,24,28)
InChIKeyISTJUPMATRQAFM-UHFFFAOYSA-N
MW486.78 g/mol
LogP5.32
Rot. Bonds7

About 3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide

3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4956152) has the molecular formula C18H17BrClN3O4S and a molecular weight of 486.78 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID4956152
Molecular FormulaC18H17BrClN3O4S
Molecular Weight486.78 g/mol
Exact Mass484.98
IUPAC Name3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C18H17BrClN3O4S/c1-2-3-8-27-16-7-4-11(9-13(16)19)17(24)22-18(28)21-14-6-5-12(20)10-15(14)23(25)26/h4-7,9-10H,2-3,8H2,1H3,(H2,21,22,24,28)
InChIKeyISTJUPMATRQAFM-UHFFFAOYSA-N
XLogP5.32
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934201
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4956014
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187
4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 4016108
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343043
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide (CID 4956152) is 3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is ISTJUPMATRQAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O4S/c1-2-3-8-27-16-7-4-11(9-13(16)19)17(24)22-18(28)21-14-6-5-12(20)10-15(14)23(25)26/h4-7,9-10H,2-3,8H2,1H3,(H2,21,22,24,28).
What are the key properties of 3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 486.78 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4956152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).