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

C24H30Cl2N2S — CID 90673549

IUPAC4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccc(Cl)cc2)sc2ccccc12.Cl
InChIInChI=1S/C24H29ClN2S.ClH/c1-4-27(5-2)16-8-9-18(3)26-22-17-24(19-12-14-20(25)15-13-19)28-23-11-7-6-10-21(22)23;/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3;1H/b26-22+;
InChIKeyMYDDKFWTYUGQMS-LIUXSCBKSA-N
MW449.49 g/mol
LogP7.05
Rot. Bonds8

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

4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride (PubChem CID 90673549) has the molecular formula C24H30Cl2N2S and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
PubChem CID90673549
Molecular FormulaC24H30Cl2N2S
Molecular Weight449.49 g/mol
Exact Mass448.15
IUPAC Name4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccc(Cl)cc2)sc2ccccc12.Cl
InChIInChI=1S/C24H29ClN2S.ClH/c1-4-27(5-2)16-8-9-18(3)26-22-17-24(19-12-14-20(25)15-13-19)28-23-11-7-6-10-21(22)23;/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3;1H/b26-22+;
InChIKeyMYDDKFWTYUGQMS-LIUXSCBKSA-N
XLogP7.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[6-Chloro-2-[4-chlorophenyl]-4H-1-benzothiopyran-4-ylideneamino]propyl]-1-methylpiperazine
CID 581696
3-[[6-chloro-2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine
CID 12446196
4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673540
3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride
CID 90673548
N,N-Dimethyl-N'-[6-chloro-2-phenyl-4H-1-benzothiopyran-4-ylidene]-1,2-ethanediamine
CID 547602
2-[2-[6-Chloro-2-phenyl-4H-1-benzothiopyran-4-ylideneamino]ethyl]-1-methylpyrrolidine
CID 566802
4-[3-[6-Chloro-2-phenyl-4H-1-benzothiopyran-4-ylideneamino]propyl]-1-methylpiperazine
CID 581673
4-[3-[2-[4-Chlorophenyl]-4H-1-benzothiopyran-4-ylideneamino]propyl]-1-methylpiperazine
CID 624989
6-chloro-N-(4-cyclohexylbutyl)-2-phenylthiochromen-4-imine;hydrochloride
CID 12446184
6-chloro-2-(4-chlorophenyl)-N-(4-cyclohexylbutyl)thiochromen-4-imine;hydrochloride
CID 12452347
3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90673539
6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride
CID 90673544

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The IUPAC name of 4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride (CID 90673549) is 4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The canonical SMILES for 4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride is CCN(CC)CCCC(C)/N=c1\cc(-c2ccc(Cl)cc2)sc2ccccc12.Cl.
What is the InChIKey of 4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
The InChIKey is MYDDKFWTYUGQMS-LIUXSCBKSA-N. The full InChI is InChI=1S/C24H29ClN2S.ClH/c1-4-27(5-2)16-8-9-18(3)26-22-17-24(19-12-14-20(25)15-13-19)28-23-11-7-6-10-21(22)23;/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3;1H/b26-22+;.
What are the key properties of 4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride?
4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride has a molecular weight of 449.49 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride is sourced from PubChem (CID 90673549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).