5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide

C26H26BrN3O3S — CID 17350572

IUPAC5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26BrN3O3S/c1-2-3-16-33-22-15-14-20(27)17-21(22)24(31)28-26(34)30-29-25(32)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,17,23H,2-3,16H2,1H3,(H,29,32)(H2,28,30,31,34)
InChIKeyOUGNPWRODCRLGQ-UHFFFAOYSA-N
MW540.48 g/mol
LogP5.10
Rot. Bonds8

About 5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide

5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide (PubChem CID 17350572) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
PubChem CID17350572
Molecular FormulaC26H26BrN3O3S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26BrN3O3S/c1-2-3-16-33-22-15-14-20(27)17-21(22)24(31)28-26(34)30-29-25(32)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,17,23H,2-3,16H2,1H3,(H,29,32)(H2,28,30,31,34)
InChIKeyOUGNPWRODCRLGQ-UHFFFAOYSA-N
XLogP5.10
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051307
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide
CID 17350573
3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
CID 4957276
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628600

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide (CID 17350572) is 5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide?
The InChIKey is OUGNPWRODCRLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-2-3-16-33-22-15-14-20(27)17-21(22)24(31)28-26(34)30-29-25(32)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,17,23H,2-3,16H2,1H3,(H,29,32)(H2,28,30,31,34).
What are the key properties of 5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide has a molecular weight of 540.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17350572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).