4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride

C24H30Cl2N2S — CID 90673540

IUPAC4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12.Cl
InChIInChI=1S/C24H29ClN2S.ClH/c1-4-27(5-2)15-9-10-18(3)26-22-17-24(19-11-7-6-8-12-19)28-23-14-13-20(25)16-21(22)23;/h6-8,11-14,16-18H,4-5,9-10,15H2,1-3H3;1H/b26-22+;
InChIKeyWXMNEPZYGHBMQZ-LIUXSCBKSA-N
MW449.49 g/mol
LogP7.05
Rot. Bonds8

About 4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride

4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride (PubChem CID 90673540) has the molecular formula C24H30Cl2N2S and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride
PubChem CID90673540
Molecular FormulaC24H30Cl2N2S
Molecular Weight449.49 g/mol
Exact Mass448.15
IUPAC Name4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride
SMILESCCN(CC)CCCC(C)/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12.Cl
InChIInChI=1S/C24H29ClN2S.ClH/c1-4-27(5-2)15-9-10-18(3)26-22-17-24(19-11-7-6-8-12-19)28-23-14-13-20(25)16-21(22)23;/h6-8,11-14,16-18H,4-5,9-10,15H2,1-3H3;1H/b26-22+;
InChIKeyWXMNEPZYGHBMQZ-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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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride?
The IUPAC name of 4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride (CID 90673540) is 4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride.
What is the SMILES notation for 4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride?
The canonical SMILES for 4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride is CCN(CC)CCCC(C)/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12.Cl.
What is the InChIKey of 4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride?
The InChIKey is WXMNEPZYGHBMQZ-LIUXSCBKSA-N. The full InChI is InChI=1S/C24H29ClN2S.ClH/c1-4-27(5-2)15-9-10-18(3)26-22-17-24(19-11-7-6-8-12-19)28-23-14-13-20(25)16-21(22)23;/h6-8,11-14,16-18H,4-5,9-10,15H2,1-3H3;1H/b26-22+;.
What are the key properties of 4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride?
4-[(6-chloro-2-phenylthiochromen-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-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride is sourced from PubChem (CID 90673540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).