2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide

C16H15BrN2OS — CID 107277712

IUPAC2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2Cc3ccccc3O2)cc1Br
InChIInChI=1S/C16H15BrN2OS/c17-14-8-11(5-6-13(14)16(18)21)19-9-12-7-10-3-1-2-4-15(10)20-12/h1-6,8,12,19H,7,9H2,(H2,18,21)
InChIKeyNIVZLGNSVSEZID-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.50
Rot. Bonds4

About 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide

2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide (PubChem CID 107277712) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide
PubChem CID107277712
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2Cc3ccccc3O2)cc1Br
InChIInChI=1S/C16H15BrN2OS/c17-14-8-11(5-6-13(14)16(18)21)19-9-12-7-10-3-1-2-4-15(10)20-12/h1-6,8,12,19H,7,9H2,(H2,18,21)
InChIKeyNIVZLGNSVSEZID-UHFFFAOYSA-N
XLogP3.50
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide 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

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide
CID 107854618
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide
CID 62234807
1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine
CID 110179031
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 62233384
4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 114907271
4-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 66365408
4-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,6-dimethylaniline
CID 66348583
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pyridine-2-carboxylic acid
CID 62233203
4-bromo-2,6-dichloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 66348775
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
CID 62912118
5-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylaniline
CID 66348972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide (CID 107277712) is 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCC2Cc3ccccc3O2)cc1Br.
What is the InChIKey of 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is NIVZLGNSVSEZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-14-8-11(5-6-13(14)16(18)21)19-9-12-7-10-3-1-2-4-15(10)20-12/h1-6,8,12,19H,7,9H2,(H2,18,21).
What are the key properties of 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide?
2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 363.28 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 107277712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).