6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride

C23H26BrCl2N3S — CID 90673553

IUPAC6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride
SMILESCN1CCN(CCC/N=c2\cc(-c3ccc(Cl)cc3)sc3ccc(Br)cc23)CC1.Cl
InChIInChI=1S/C23H25BrClN3S.ClH/c1-27-11-13-28(14-12-27)10-2-9-26-21-16-23(17-3-6-19(25)7-4-17)29-22-8-5-18(24)15-20(21)22;/h3-8,15-16H,2,9-14H2,1H3;1H/b26-21+;
InChIKeyTYWLMBTVPHGBSD-HCPJHKKFSA-N
MW527.36 g/mol
LogP5.94
Rot. Bonds5

About 6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride

6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride (PubChem CID 90673553) has the molecular formula C23H26BrCl2N3S and a molecular weight of 527.36 g/mol. Its IUPAC name is 6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride.

Molecular Properties

Compound Name6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride
PubChem CID90673553
Molecular FormulaC23H26BrCl2N3S
Molecular Weight527.36 g/mol
Exact Mass525.04
IUPAC Name6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride
SMILESCN1CCN(CCC/N=c2\cc(-c3ccc(Cl)cc3)sc3ccc(Br)cc23)CC1.Cl
InChIInChI=1S/C23H25BrClN3S.ClH/c1-27-11-13-28(14-12-27)10-2-9-26-21-16-23(17-3-6-19(25)7-4-17)29-22-8-5-18(24)15-20(21)22;/h3-8,15-16H,2,9-14H2,1H3;1H/b26-21+;
InChIKeyTYWLMBTVPHGBSD-HCPJHKKFSA-N
XLogP5.94
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.36
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[6-Chloro-2-[4-chlorophenyl]-4H-1-benzothiopyran-4-ylideneamino]propyl]-1-methylpiperazine
CID 581696
4-[3-[2-[4-Chlorophenyl]-4H-1-benzothiopyran-4-ylideneamino]propyl]-1-methylpiperazine
CID 624989
6-bromo-2-(3,4-dichlorophenyl)-N-(3-morpholin-4-ylpropyl)thiochromen-4-imine
CID 12446218
3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride
CID 90673551
4-[[6-bromo-2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673552
4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673554
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
6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine
CID 12446214
4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine
CID 12446216

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride?
The IUPAC name of 6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride (CID 90673553) is 6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride.
What is the SMILES notation for 6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride?
The canonical SMILES for 6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride is CN1CCN(CCC/N=c2\cc(-c3ccc(Cl)cc3)sc3ccc(Br)cc23)CC1.Cl.
What is the InChIKey of 6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride?
The InChIKey is TYWLMBTVPHGBSD-HCPJHKKFSA-N. The full InChI is InChI=1S/C23H25BrClN3S.ClH/c1-27-11-13-28(14-12-27)10-2-9-26-21-16-23(17-3-6-19(25)7-4-17)29-22-8-5-18(24)15-20(21)22;/h3-8,15-16H,2,9-14H2,1H3;1H/b26-21+;.
What are the key properties of 6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride?
6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride has a molecular weight of 527.36 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine;hydrochloride is sourced from PubChem (CID 90673553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).