2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide

C16H15BrN2S — CID 107854618

IUPAC2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2Cc3ccccc3C2)cc1Br
InChIInChI=1S/C16H15BrN2S/c17-15-9-12(5-6-14(15)16(18)20)19-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13,19H,7-8H2,(H2,18,20)
InChIKeyOCBICVZMMXNZGK-UHFFFAOYSA-N
MW347.28 g/mol
LogP3.66
Rot. Bonds3

About 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide

2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide (PubChem CID 107854618) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide
PubChem CID107854618
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC Name2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2Cc3ccccc3C2)cc1Br
InChIInChI=1S/C16H15BrN2S/c17-15-9-12(5-6-14(15)16(18)20)19-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13,19H,7-8H2,(H2,18,20)
InChIKeyOCBICVZMMXNZGK-UHFFFAOYSA-N
XLogP3.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)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

2-bromo-4-(cyclobutylamino)benzenecarbothioamide
CID 107277725
2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide
CID 107277712
2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 107278017
2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide
CID 107854579
2-bromo-4-(2-iodoanilino)benzenecarbothioamide
CID 107277329
N-(3,4-difluorophenyl)-2,3-dihydro-1H-inden-2-amine
CID 43512824
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide
CID 107278148
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894
2-fluoro-5-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide
CID 43783999
2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
CID 107277851

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide (CID 107854618) is 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide is NC(=S)c1ccc(NC2Cc3ccccc3C2)cc1Br.
What is the InChIKey of 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide?
The InChIKey is OCBICVZMMXNZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c17-15-9-12(5-6-14(15)16(18)20)19-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13,19H,7-8H2,(H2,18,20).
What are the key properties of 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide?
2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide has a molecular weight of 347.28 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107854618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).