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

C16H15BrN2OS — CID 82786498

IUPAC3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOc3ccccc32)c(Br)c1
InChIInChI=1S/C16H15BrN2OS/c17-12-9-10(16(18)21)5-6-14(12)19-13-7-8-20-15-4-2-1-3-11(13)15/h1-6,9,13,19H,7-8H2,(H2,18,21)
InChIKeyXHKIWALCBRDHEA-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.02
Rot. Bonds3

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

3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide (PubChem CID 82786498) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide
PubChem CID82786498
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOc3ccccc32)c(Br)c1
InChIInChI=1S/C16H15BrN2OS/c17-12-9-10(16(18)21)5-6-14(12)19-13-7-8-20-15-4-2-1-3-11(13)15/h1-6,9,13,19H,7-8H2,(H2,18,21)
InChIKeyXHKIWALCBRDHEA-UHFFFAOYSA-N
XLogP4.02
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(3,4-dihydro-2H-chromen-4-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

4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine
CID 66112506
5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile
CID 82707909
1-N-(3,4-dihydro-2H-chromen-4-yl)-2-methylbenzene-1,4-diamine
CID 62364894
4-chloro-1-N-(3,4-dihydro-2H-chromen-4-yl)benzene-1,2-diamine
CID 62367304
1-N-(3,4-dihydro-2H-chromen-4-yl)-4-fluorobenzene-1,2-diamine
CID 62367472
2-(3,4-dihydro-2H-chromen-4-ylamino)benzenesulfonamide
CID 62367470
3-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-methoxybenzamide
CID 8819799
N-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43194572
N-(4-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43195976
N-(2-chloro-4-iodophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43733696
1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
CID 40677129
N-(3-bromo-5-chloro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43689315

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide (CID 82786498) is 3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide is NC(=S)c1ccc(NC2CCOc3ccccc32)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide?
The InChIKey is XHKIWALCBRDHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-12-9-10(16(18)21)5-6-14(12)19-13-7-8-20-15-4-2-1-3-11(13)15/h1-6,9,13,19H,7-8H2,(H2,18,21).
What are the key properties of 3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide?
3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide has a molecular weight of 363.28 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,4-dihydro-2H-chromen-4-ylamino)benzenecarbothioamide is sourced from PubChem (CID 82786498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).