3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide

C19H20BrN3O5S — CID 4956014

IUPAC3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)cc1Br
InChIInChI=1S/C19H20BrN3O5S/c1-3-4-9-28-16-7-5-12(10-14(16)20)18(24)22-19(29)21-15-11-13(23(25)26)6-8-17(15)27-2/h5-8,10-11H,3-4,9H2,1-2H3,(H2,21,22,24,29)
InChIKeyJTZWYUSFYZJZIN-UHFFFAOYSA-N
MW482.36 g/mol
LogP4.67
Rot. Bonds8

About 3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide

3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4956014) has the molecular formula C19H20BrN3O5S and a molecular weight of 482.36 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
PubChem CID4956014
Molecular FormulaC19H20BrN3O5S
Molecular Weight482.36 g/mol
Exact Mass481.03
IUPAC Name3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)cc1Br
InChIInChI=1S/C19H20BrN3O5S/c1-3-4-9-28-16-7-5-12(10-14(16)20)18(24)22-19(29)21-15-11-13(23(25)26)6-8-17(15)27-2/h5-8,10-11H,3-4,9H2,1-2H3,(H2,21,22,24,29)
InChIKeyJTZWYUSFYZJZIN-UHFFFAOYSA-N
XLogP4.67
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632
3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 3373236
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4956152
3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 54781642
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide
CID 4955751
3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide (CID 4956014) is 3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is JTZWYUSFYZJZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S/c1-3-4-9-28-16-7-5-12(10-14(16)20)18(24)22-19(29)21-15-11-13(23(25)26)6-8-17(15)27-2/h5-8,10-11H,3-4,9H2,1-2H3,(H2,21,22,24,29).
What are the key properties of 3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 482.36 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4956014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).