5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide

C20H21BrIN3O4S — CID 17350574

IUPAC5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C20H21BrIN3O4S/c1-3-4-9-29-16-8-6-13(21)11-14(16)19(27)23-20(30)25-24-18(26)12-5-7-17(28-2)15(22)10-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,24,26)(H2,23,25,27,30)
InChIKeyXFCROIZKNXGSPZ-UHFFFAOYSA-N
MW606.28 g/mol
LogP4.19
Rot. Bonds7

About 5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide

5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17350574) has the molecular formula C20H21BrIN3O4S and a molecular weight of 606.28 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID17350574
Molecular FormulaC20H21BrIN3O4S
Molecular Weight606.28 g/mol
Exact Mass604.95
IUPAC Name5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C20H21BrIN3O4S/c1-3-4-9-29-16-8-6-13(21)11-14(16)19(27)23-20(30)25-24-18(26)12-5-7-17(28-2)15(22)10-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,24,26)(H2,23,25,27,30)
InChIKeyXFCROIZKNXGSPZ-UHFFFAOYSA-N
XLogP4.19
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.28
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
N'-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-iodo-4-methoxybenzohydrazide
CID 17357364
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934590
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide
CID 17352415
5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17350607
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352443
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide (CID 17350574) is 5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OC)c(I)c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is XFCROIZKNXGSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrIN3O4S/c1-3-4-9-29-16-8-6-13(21)11-14(16)19(27)23-20(30)25-24-18(26)12-5-7-17(28-2)15(22)10-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of 5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 606.28 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17350574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).