3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

C20H20BrN3O3S — CID 54791780

IUPAC3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H20BrN3O3S/c21-15-8-6-13(7-9-15)19(26)24-20(28)23-16-4-1-3-14(11-16)18(25)22-12-17-5-2-10-27-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,22,25)(H2,23,24,26,28)
InChIKeyHEEPMEPXBNHGHP-UHFFFAOYSA-N
MW462.37 g/mol
LogP3.48
Rot. Bonds5

About 3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54791780) has the molecular formula C20H20BrN3O3S and a molecular weight of 462.37 g/mol. Its IUPAC name is 3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54791780
Molecular FormulaC20H20BrN3O3S
Molecular Weight462.37 g/mol
Exact Mass461.04
IUPAC Name3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H20BrN3O3S/c21-15-8-6-13(7-9-15)19(26)24-20(28)23-16-4-1-3-14(11-16)18(25)22-12-17-5-2-10-27-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,22,25)(H2,23,24,26,28)
InChIKeyHEEPMEPXBNHGHP-UHFFFAOYSA-N
XLogP3.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42580174
2-bromo-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202635
N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
N-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 42579611
3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202643
3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427599
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202715
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
N-[[(2S)-oxolan-2-yl]methyl]-3-[(4-phenylbenzoyl)amino]benzamide
CID 42579530

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 54791780) is 3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is HEEPMEPXBNHGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S/c21-15-8-6-13(7-9-15)19(26)24-20(28)23-16-4-1-3-14(11-16)18(25)22-12-17-5-2-10-27-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,22,25)(H2,23,24,26,28).
What are the key properties of 3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 462.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54791780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).