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

C24H28Cl3FN2S — CID 90673558

IUPAC4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccc(Cl)c(Cl)c2)sc2ccc(F)cc12.Cl
InChIInChI=1S/C24H27Cl2FN2S.ClH/c1-4-29(5-2)12-6-7-16(3)28-22-15-24(17-8-10-20(25)21(26)13-17)30-23-11-9-18(27)14-19(22)23;/h8-11,13-16H,4-7,12H2,1-3H3;1H/b28-22+;
InChIKeyQVBBMFQOQQCBIQ-GVWDPOEBSA-N
MW501.93 g/mol
LogP7.85
Rot. Bonds8

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

4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride (PubChem CID 90673558) has the molecular formula C24H28Cl3FN2S and a molecular weight of 501.93 g/mol. Its IUPAC name is 4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
PubChem CID90673558
Molecular FormulaC24H28Cl3FN2S
Molecular Weight501.93 g/mol
Exact Mass500.10
IUPAC Name4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccc(Cl)c(Cl)c2)sc2ccc(F)cc12.Cl
InChIInChI=1S/C24H27Cl2FN2S.ClH/c1-4-29(5-2)12-6-7-16(3)28-22-15-24(17-8-10-20(25)21(26)13-17)30-23-11-9-18(27)14-19(22)23;/h8-11,13-16H,4-7,12H2,1-3H3;1H/b28-22+;
InChIKeyQVBBMFQOQQCBIQ-GVWDPOEBSA-N
XLogP7.85
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The IUPAC name of 4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride (CID 90673558) is 4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride.
What is the SMILES notation for 4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The canonical SMILES for 4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride is CCN(CC)CCCC(C)/N=c1\cc(-c2ccc(Cl)c(Cl)c2)sc2ccc(F)cc12.Cl.
What is the InChIKey of 4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The InChIKey is QVBBMFQOQQCBIQ-GVWDPOEBSA-N. The full InChI is InChI=1S/C24H27Cl2FN2S.ClH/c1-4-29(5-2)12-6-7-16(3)28-22-15-24(17-8-10-20(25)21(26)13-17)30-23-11-9-18(27)14-19(22)23;/h8-11,13-16H,4-7,12H2,1-3H3;1H/b28-22+;.
What are the key properties of 4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride has a molecular weight of 501.93 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride is sourced from PubChem (CID 90673558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).