5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide

C18H26BrN3O4S — CID 17358076

IUPAC5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCOCCC(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C18H26BrN3O4S/c1-4-25-9-8-16(23)21-22-18(27)20-17(24)14-11-13(19)5-6-15(14)26-10-7-12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,21,23)(H2,20,22,24,27)
InChIKeyMWOKXRUMDTZZCG-UHFFFAOYSA-N
MW460.39 g/mol
LogP2.94
Rot. Bonds9

About 5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17358076) has the molecular formula C18H26BrN3O4S and a molecular weight of 460.39 g/mol. Its IUPAC name is 5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17358076
Molecular FormulaC18H26BrN3O4S
Molecular Weight460.39 g/mol
Exact Mass459.08
IUPAC Name5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCOCCC(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C18H26BrN3O4S/c1-4-25-9-8-16(23)21-22-18(27)20-17(24)14-11-13(19)5-6-15(14)26-10-7-12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,21,23)(H2,20,22,24,27)
InChIKeyMWOKXRUMDTZZCG-UHFFFAOYSA-N
XLogP2.94
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.94
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-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351158
5-bromo-N'-(3-ethoxypropanoyl)-2-(2-methylpropoxy)benzohydrazide
CID 17051072
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351198
5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17358076) is 5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide is CCOCCC(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C.
What is the InChIKey of 5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is MWOKXRUMDTZZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O4S/c1-4-25-9-8-16(23)21-22-18(27)20-17(24)14-11-13(19)5-6-15(14)26-10-7-12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,21,23)(H2,20,22,24,27).
What are the key properties of 5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 460.39 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17358076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).