N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide

C21H24BrN3O3S — CID 4942913

IUPACN-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccccc1Br
InChIInChI=1S/C21H24BrN3O3S/c1-2-3-4-9-14-28-18-13-8-6-11-16(18)19(26)23-21(29)25-24-20(27)15-10-5-7-12-17(15)22/h5-8,10-13H,2-4,9,14H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyAJNCXAUIHRZAHC-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.36
Rot. Bonds8

About N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide

N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide (PubChem CID 4942913) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
PubChem CID4942913
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC NameN-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccccc1Br
InChIInChI=1S/C21H24BrN3O3S/c1-2-3-4-9-14-28-18-13-8-6-11-16(18)19(26)23-21(29)25-24-20(27)15-10-5-7-12-17(15)22/h5-8,10-13H,2-4,9,14H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyAJNCXAUIHRZAHC-UHFFFAOYSA-N
XLogP4.36
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.36
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-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
CID 4947300
N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
CID 4941528
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17344047
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947354

Frequently Asked Questions

What is the IUPAC name of N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide (CID 4942913) is N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccccc1Br.
What is the InChIKey of N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is AJNCXAUIHRZAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-2-3-4-9-14-28-18-13-8-6-11-16(18)19(26)23-21(29)25-24-20(27)15-10-5-7-12-17(15)22/h5-8,10-13H,2-4,9,14H2,1H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide?
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 478.41 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 4942913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).