4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride

C24H28BrCl3N2S — CID 90673554

IUPAC4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccc(Cl)c(Cl)c2)sc2ccc(Br)cc12.Cl
InChIInChI=1S/C24H27BrCl2N2S.ClH/c1-4-29(5-2)12-6-7-16(3)28-22-15-24(17-8-10-20(26)21(27)13-17)30-23-11-9-18(25)14-19(22)23;/h8-11,13-16H,4-7,12H2,1-3H3;1H/b28-22+;
InChIKeyDEAKFFMULARRBD-GVWDPOEBSA-N
MW562.83 g/mol
LogP8.47
Rot. Bonds8

About 4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride

4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride (PubChem CID 90673554) has the molecular formula C24H28BrCl3N2S and a molecular weight of 562.83 g/mol. Its IUPAC name is 4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
PubChem CID90673554
Molecular FormulaC24H28BrCl3N2S
Molecular Weight562.83 g/mol
Exact Mass560.02
IUPAC Name4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccc(Cl)c(Cl)c2)sc2ccc(Br)cc12.Cl
InChIInChI=1S/C24H27BrCl2N2S.ClH/c1-4-29(5-2)12-6-7-16(3)28-22-15-24(17-8-10-20(26)21(27)13-17)30-23-11-9-18(25)14-19(22)23;/h8-11,13-16H,4-7,12H2,1-3H3;1H/b28-22+;
InChIKeyDEAKFFMULARRBD-GVWDPOEBSA-N
XLogP8.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.83
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673550
6-bromo-2-(3,4-dichlorophenyl)-N-(3-morpholin-4-ylpropyl)thiochromen-4-imine
CID 12446218
4-[[6-chloro-2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673545
4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673549
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-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673558
2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride
CID 90673559
4-[[6-chloro-2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine
CID 12446197
4-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine
CID 12446208
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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The IUPAC name of 4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride (CID 90673554) is 4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride.
What is the SMILES notation for 4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The canonical SMILES for 4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride is CCN(CC)CCCC(C)/N=c1\cc(-c2ccc(Cl)c(Cl)c2)sc2ccc(Br)cc12.Cl.
What is the InChIKey of 4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The InChIKey is DEAKFFMULARRBD-GVWDPOEBSA-N. The full InChI is InChI=1S/C24H27BrCl2N2S.ClH/c1-4-29(5-2)12-6-7-16(3)28-22-15-24(17-8-10-20(26)21(27)13-17)30-23-11-9-18(25)14-19(22)23;/h8-11,13-16H,4-7,12H2,1-3H3;1H/b28-22+;.
What are the key properties of 4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride has a molecular weight of 562.83 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride is sourced from PubChem (CID 90673554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).