N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride

C24H29ClF2N2S — CID 90673557

IUPACN,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccc(F)cc2)sc2ccc(F)cc12.Cl
InChIInChI=1S/C24H28F2N2S.ClH/c1-4-28(5-2)14-6-7-17(3)27-22-16-24(18-8-10-19(25)11-9-18)29-23-13-12-20(26)15-21(22)23;/h8-13,15-17H,4-7,14H2,1-3H3;1H/b27-22+;
InChIKeyUZRGTBSHAPOHJM-NYUAYZFWSA-N
MW451.03 g/mol
LogP6.68
Rot. Bonds8

About N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride

N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride (PubChem CID 90673557) has the molecular formula C24H29ClF2N2S and a molecular weight of 451.03 g/mol. Its IUPAC name is N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride
PubChem CID90673557
Molecular FormulaC24H29ClF2N2S
Molecular Weight451.03 g/mol
Exact Mass450.17
IUPAC NameN,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccc(F)cc2)sc2ccc(F)cc12.Cl
InChIInChI=1S/C24H28F2N2S.ClH/c1-4-28(5-2)14-6-7-17(3)27-22-16-24(18-8-10-19(25)11-9-18)29-23-13-12-20(26)15-21(22)23;/h8-13,15-17H,4-7,14H2,1-3H3;1H/b27-22+;
InChIKeyUZRGTBSHAPOHJM-NYUAYZFWSA-N
XLogP6.68
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.03
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride with MolForge

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Related Compounds

4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673540
4-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673550
N,N-dimethyl-2-(thioxanthen-9-ylideneamino)ethanamine
CID 44342761
N,N-dimethyl-3-(thioxanthen-9-ylideneamino)propan-1-amine
CID 44342981
4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673549
4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673555
4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine
CID 12446185
4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine
CID 12446206
4-[[6-bromo-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine
CID 12446219
N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine
CID 12446224
1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine
CID 143446863
dimethyl-[4-[(E,4Z)-4-(2-phenylthiochromen-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 59940292

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride?
The IUPAC name of N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride (CID 90673557) is N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride is CCN(CC)CCCC(C)/N=c1\cc(-c2ccc(F)cc2)sc2ccc(F)cc12.Cl.
What is the InChIKey of N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride?
The InChIKey is UZRGTBSHAPOHJM-NYUAYZFWSA-N. The full InChI is InChI=1S/C24H28F2N2S.ClH/c1-4-28(5-2)14-6-7-17(3)27-22-16-24(18-8-10-19(25)11-9-18)29-23-13-12-20(26)15-21(22)23;/h8-13,15-17H,4-7,14H2,1-3H3;1H/b27-22+;.
What are the key properties of N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride?
N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride has a molecular weight of 451.03 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[6-fluoro-2-(4-fluorophenyl)thiochromen-4-ylidene]amino]pentan-1-amine;hydrochloride is sourced from PubChem (CID 90673557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).