3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide

C17H24BrN3O4S — CID 17357122

IUPAC3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C17H24BrN3O4S/c1-3-4-5-6-15(22)20-21-17(26)19-16(23)12-7-8-14(13(18)11-12)25-10-9-24-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,22)(H2,19,21,23,26)
InChIKeyNEKZLFWUHIVIOH-UHFFFAOYSA-N
MW446.37 g/mol
LogP2.69
Rot. Bonds9

About 3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide

3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17357122) has the molecular formula C17H24BrN3O4S and a molecular weight of 446.37 g/mol. Its IUPAC name is 3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17357122
Molecular FormulaC17H24BrN3O4S
Molecular Weight446.37 g/mol
Exact Mass445.07
IUPAC Name3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C17H24BrN3O4S/c1-3-4-5-6-15(22)20-21-17(26)19-16(23)12-7-8-14(13(18)11-12)25-10-9-24-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,22)(H2,19,21,23,26)
InChIKeyNEKZLFWUHIVIOH-UHFFFAOYSA-N
XLogP2.69
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 52.69
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

3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959970
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
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-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4959891
3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
CID 4959943
3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
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-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17357122) is 3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide is CCCCCC(=O)NNC(=S)NC(=O)c1ccc(OCCOC)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is NEKZLFWUHIVIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O4S/c1-3-4-5-6-15(22)20-21-17(26)19-16(23)12-7-8-14(13(18)11-12)25-10-9-24-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,22)(H2,19,21,23,26).
What are the key properties of 3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 446.37 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).