5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide

C24H30BrN3O4S — CID 17343868

IUPAC5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1OCCC
InChIInChI=1S/C24H30BrN3O4S/c1-3-5-6-9-15-32-21-13-12-17(25)16-19(21)22(29)26-24(33)28-27-23(30)18-10-7-8-11-20(18)31-14-4-2/h7-8,10-13,16H,3-6,9,14-15H2,1-2H3,(H,27,30)(H2,26,28,29,33)
InChIKeySYFZJTCZIUSRHU-UHFFFAOYSA-N
MW536.49 g/mol
LogP5.15
Rot. Bonds11

About 5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide

5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17343868) has the molecular formula C24H30BrN3O4S and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID17343868
Molecular FormulaC24H30BrN3O4S
Molecular Weight536.49 g/mol
Exact Mass535.11
IUPAC Name5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1OCCC
InChIInChI=1S/C24H30BrN3O4S/c1-3-5-6-9-15-32-21-13-12-17(25)16-19(21)22(29)26-24(33)28-27-23(30)18-10-7-8-11-20(18)31-14-4-2/h7-8,10-13,16H,3-6,9,14-15H2,1-2H3,(H,27,30)(H2,26,28,29,33)
InChIKeySYFZJTCZIUSRHU-UHFFFAOYSA-N
XLogP5.15
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 55.15
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

N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-2-hexoxy-N'-(2-methylbenzoyl)benzohydrazide
CID 17343483
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093697
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
CID 17350572

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide (CID 17343868) is 5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1OCCC.
What is the InChIKey of 5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is SYFZJTCZIUSRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4S/c1-3-5-6-9-15-32-21-13-12-17(25)16-19(21)22(29)26-24(33)28-27-23(30)18-10-7-8-11-20(18)31-14-4-2/h7-8,10-13,16H,3-6,9,14-15H2,1-2H3,(H,27,30)(H2,26,28,29,33).
What are the key properties of 5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide?
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 536.49 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17343868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).