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

C24H29BrClFN2S — CID 90673555

IUPAC4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccc(F)cc2)sc2ccc(Br)cc12.Cl
InChIInChI=1S/C24H28BrFN2S.ClH/c1-4-28(5-2)14-6-7-17(3)27-22-16-24(18-8-11-20(26)12-9-18)29-23-13-10-19(25)15-21(22)23;/h8-13,15-17H,4-7,14H2,1-3H3;1H/b27-22+;
InChIKeyMQJPLLLGGNYBKW-NYUAYZFWSA-N
MW511.93 g/mol
LogP7.30
Rot. Bonds8

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

4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride (PubChem CID 90673555) has the molecular formula C24H29BrClFN2S and a molecular weight of 511.93 g/mol. Its IUPAC name is 4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
PubChem CID90673555
Molecular FormulaC24H29BrClFN2S
Molecular Weight511.93 g/mol
Exact Mass510.09
IUPAC Name4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccc(F)cc2)sc2ccc(Br)cc12.Cl
InChIInChI=1S/C24H28BrFN2S.ClH/c1-4-28(5-2)14-6-7-17(3)27-22-16-24(18-8-11-20(26)12-9-18)29-23-13-10-19(25)15-21(22)23;/h8-13,15-17H,4-7,14H2,1-3H3;1H/b27-22+;
InChIKeyMQJPLLLGGNYBKW-NYUAYZFWSA-N
XLogP7.30
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.93
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The IUPAC name of 4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride (CID 90673555) is 4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride.
What is the SMILES notation for 4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The canonical SMILES for 4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride is CCN(CC)CCCC(C)/N=c1\cc(-c2ccc(F)cc2)sc2ccc(Br)cc12.Cl.
What is the InChIKey of 4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The InChIKey is MQJPLLLGGNYBKW-NYUAYZFWSA-N. The full InChI is InChI=1S/C24H28BrFN2S.ClH/c1-4-28(5-2)14-6-7-17(3)27-22-16-24(18-8-11-20(26)12-9-18)29-23-13-10-19(25)15-21(22)23;/h8-13,15-17H,4-7,14H2,1-3H3;1H/b27-22+;.
What are the key properties of 4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride has a molecular weight of 511.93 g/mol, XLogP of 7.30, 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-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride is sourced from PubChem (CID 90673555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).