3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide

C26H34BrN3O4S — CID 4959974

IUPAC3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc1Br
InChIInChI=1S/C26H34BrN3O4S/c1-4-5-6-7-15-34-23-13-10-20(17-22(23)27)24(31)28-26(35)30-29-25(32)19-8-11-21(12-9-19)33-16-14-18(2)3/h8-13,17-18H,4-7,14-16H2,1-3H3,(H,29,32)(H2,28,30,31,35)
InChIKeyCYRYNVQONTWVAW-UHFFFAOYSA-N
MW564.55 g/mol
LogP5.78
Rot. Bonds12

About 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide

3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4959974) has the molecular formula C26H34BrN3O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
PubChem CID4959974
Molecular FormulaC26H34BrN3O4S
Molecular Weight564.55 g/mol
Exact Mass563.15
IUPAC Name3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc1Br
InChIInChI=1S/C26H34BrN3O4S/c1-4-5-6-7-15-34-23-13-10-20(17-22(23)27)24(31)28-26(35)30-29-25(32)19-8-11-21(12-9-19)33-16-14-18(2)3/h8-13,17-18H,4-7,14-16H2,1-3H3,(H,29,32)(H2,28,30,31,35)
InChIKeyCYRYNVQONTWVAW-UHFFFAOYSA-N
XLogP5.78
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982128
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide (CID 4959974) is 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is CYRYNVQONTWVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O4S/c1-4-5-6-7-15-34-23-13-10-20(17-22(23)27)24(31)28-26(35)30-29-25(32)19-8-11-21(12-9-19)33-16-14-18(2)3/h8-13,17-18H,4-7,14-16H2,1-3H3,(H,29,32)(H2,28,30,31,35).
What are the key properties of 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 564.55 g/mol, XLogP of 5.78, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4959974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).