3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride

C20H22BrClN2S — CID 90673551

IUPAC3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCC/N=c1\cc(-c2ccccc2)sc2ccc(Br)cc12.Cl
InChIInChI=1S/C20H21BrN2S.ClH/c1-23(2)12-6-11-22-18-14-20(15-7-4-3-5-8-15)24-19-10-9-16(21)13-17(18)19;/h3-5,7-10,13-14H,6,11-12H2,1-2H3;1H/b22-18+;
InChIKeyZBJGLSPUPORUIU-MLWJBJAVSA-N
MW437.83 g/mol
LogP5.61
Rot. Bonds5

About 3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride

3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 90673551) has the molecular formula C20H22BrClN2S and a molecular weight of 437.83 g/mol. Its IUPAC name is 3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID90673551
Molecular FormulaC20H22BrClN2S
Molecular Weight437.83 g/mol
Exact Mass436.04
IUPAC Name3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCC/N=c1\cc(-c2ccccc2)sc2ccc(Br)cc12.Cl
InChIInChI=1S/C20H21BrN2S.ClH/c1-23(2)12-6-11-22-18-14-20(15-7-4-3-5-8-15)24-19-10-9-16(21)13-17(18)19;/h3-5,7-10,13-14H,6,11-12H2,1-2H3;1H/b22-18+;
InChIKeyZBJGLSPUPORUIU-MLWJBJAVSA-N
XLogP5.61
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.83
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673550
Thioxanthene, 2,7-dibromo-9-(3-(dimethylamino)propylidene)-, hydrochloride
CID 3047985
1-Propanamine, 3-(2-bromo-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (E)-
CID 6437350
Thioxanthene, 2-bromo-9-(3-(dimethylamino)propylidene), hydrochloride, (Z)-
CID 6437630
4-[[6-bromo-2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673552
6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride
CID 90673553
4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673555
3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 3047986
(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6437351
4-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine
CID 12446208
3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine
CID 12446210
4-[[6-bromo-2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine
CID 12446212

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride (CID 90673551) is 3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCC/N=c1\cc(-c2ccccc2)sc2ccc(Br)cc12.Cl.
What is the InChIKey of 3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is ZBJGLSPUPORUIU-MLWJBJAVSA-N. The full InChI is InChI=1S/C20H21BrN2S.ClH/c1-23(2)12-6-11-22-18-14-20(15-7-4-3-5-8-15)24-19-10-9-16(21)13-17(18)19;/h3-5,7-10,13-14H,6,11-12H2,1-2H3;1H/b22-18+;.
What are the key properties of 3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride?
3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 437.83 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 90673551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).