2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide

C19H15BrN2O3S — CID 3941251

IUPAC2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccccc1Br
InChIInChI=1S/C19H15BrN2O3S/c20-16-7-2-1-6-15(16)18(24)22-19(26)21-13-5-3-4-12(10-13)17-9-8-14(11-23)25-17/h1-10,23H,11H2,(H2,21,22,24,26)
InChIKeyAIRYMNZBSACDRD-UHFFFAOYSA-N
MW431.31 g/mol
LogP4.33
Rot. Bonds4

About 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide

2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide (PubChem CID 3941251) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
PubChem CID3941251
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC Name2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccccc1Br
InChIInChI=1S/C19H15BrN2O3S/c20-16-7-2-1-6-15(16)18(24)22-19(26)21-13-5-3-4-12(10-13)17-9-8-14(11-23)25-17/h1-10,23H,11H2,(H2,21,22,24,26)
InChIKeyAIRYMNZBSACDRD-UHFFFAOYSA-N
XLogP4.33
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide 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

2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28687069
N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 4004013
5-bromo-N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]naphthalene-1-carboxamide
CID 28668650
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide
CID 4566084
N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 28688283
3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 3535728
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 28687458
N-[3-[(2-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112122
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 3270147
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide
CID 46762157

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide (CID 3941251) is 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is AIRYMNZBSACDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c20-16-7-2-1-6-15(16)18(24)22-19(26)21-13-5-3-4-12(10-13)17-9-8-14(11-23)25-17/h1-10,23H,11H2,(H2,21,22,24,26).
What are the key properties of 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 431.31 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3941251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).