5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide

C24H30BrN3O4S — CID 17350631

IUPAC5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C24H30BrN3O4S/c1-4-5-13-32-21-11-8-18(25)15-20(21)23(30)26-24(33)28-27-22(29)17-6-9-19(10-7-17)31-14-12-16(2)3/h6-11,15-16H,4-5,12-14H2,1-3H3,(H,27,29)(H2,26,28,30,33)
InChIKeyASWAYMGWBNAJNG-UHFFFAOYSA-N
MW536.49 g/mol
LogP5.00
Rot. Bonds10

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

5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 17350631) has the molecular formula C24H30BrN3O4S and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
PubChem CID17350631
Molecular FormulaC24H30BrN3O4S
Molecular Weight536.49 g/mol
Exact Mass535.11
IUPAC Name5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C24H30BrN3O4S/c1-4-5-13-32-21-11-8-18(25)15-20(21)23(30)26-24(33)28-27-22(29)17-6-9-19(10-7-17)31-14-12-16(2)3/h6-11,15-16H,4-5,12-14H2,1-3H3,(H,27,29)(H2,26,28,30,33)
InChIKeyASWAYMGWBNAJNG-UHFFFAOYSA-N
XLogP5.00
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 55.00
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'}

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Related Compounds

5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352443
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050
5-bromo-2-(3-methylbutoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 17350932
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide (CID 17350631) is 5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is ASWAYMGWBNAJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4S/c1-4-5-13-32-21-11-8-18(25)15-20(21)23(30)26-24(33)28-27-22(29)17-6-9-19(10-7-17)31-14-12-16(2)3/h6-11,15-16H,4-5,12-14H2,1-3H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of 5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 536.49 g/mol, XLogP of 5.00, 10 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-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17350631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).