5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide

C18H18BrN3O4S — CID 17205947

IUPAC5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C18H18BrN3O4S/c19-15-8-7-14(26-15)17(24)22-18(27)21-12-5-3-11(4-6-12)16(23)20-10-13-2-1-9-25-13/h3-8,13H,1-2,9-10H2,(H,20,23)(H2,21,22,24,27)
InChIKeyWSQVXRXNTYLHNV-UHFFFAOYSA-N
MW452.33 g/mol
LogP3.08
Rot. Bonds5

About 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide

5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17205947) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17205947
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C18H18BrN3O4S/c19-15-8-7-14(26-15)17(24)22-18(27)21-12-5-3-11(4-6-12)16(23)20-10-13-2-1-9-25-13/h3-8,13H,1-2,9-10H2,(H,20,23)(H2,21,22,24,27)
InChIKeyWSQVXRXNTYLHNV-UHFFFAOYSA-N
XLogP3.08
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 7484812
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780
3-bromo-4-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206023
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206018
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17205947) is 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide is O=C(NCC1CCCO1)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is WSQVXRXNTYLHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c19-15-8-7-14(26-15)17(24)22-18(27)21-12-5-3-11(4-6-12)16(23)20-10-13-2-1-9-25-13/h3-8,13H,1-2,9-10H2,(H,20,23)(H2,21,22,24,27).
What are the key properties of 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 452.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17205947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).