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

C25H31BrN4O4S — CID 17339861

IUPAC3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C25H31BrN4O4S/c1-4-5-6-22(31)27-19-10-7-17(8-11-19)24(33)29-30-25(35)28-23(32)18-9-12-21(20(26)15-18)34-14-13-16(2)3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,27,31)(H,29,33)(H2,28,30,32,35)
InChIKeyVDUISJXFHZLMGG-UHFFFAOYSA-N
MW563.52 g/mol
LogP4.95
Rot. Bonds10

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

3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 17339861) has the molecular formula C25H31BrN4O4S and a molecular weight of 563.52 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID17339861
Molecular FormulaC25H31BrN4O4S
Molecular Weight563.52 g/mol
Exact Mass562.12
IUPAC Name3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C25H31BrN4O4S/c1-4-5-6-22(31)27-19-10-7-17(8-11-19)24(33)29-30-25(35)28-23(32)18-9-12-21(20(26)15-18)34-14-13-16(2)3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,27,31)(H,29,33)(H2,28,30,32,35)
InChIKeyVDUISJXFHZLMGG-UHFFFAOYSA-N
XLogP4.95
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
3-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339820
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
CID 17350925
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4956213
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide (CID 17339861) is 3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide is CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is VDUISJXFHZLMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O4S/c1-4-5-6-22(31)27-19-10-7-17(8-11-19)24(33)29-30-25(35)28-23(32)18-9-12-21(20(26)15-18)34-14-13-16(2)3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,27,31)(H,29,33)(H2,28,30,32,35).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 563.52 g/mol, XLogP of 4.95, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17339861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).