3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride

C20H24Cl2N2OS — CID 90673539

IUPAC3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
SMILESCN(C)CCC/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12.Cl.O
InChIInChI=1S/C20H21ClN2S.ClH.H2O/c1-23(2)12-6-11-22-18-14-20(15-7-4-3-5-8-15)24-19-10-9-16(21)13-17(18)19;;/h3-5,7-10,13-14H,6,11-12H2,1-2H3;1H;1H2/b22-18+;;
InChIKeyUNWVKLIGFQFCIL-OIWVIQBMSA-N
MW411.40 g/mol
LogP4.67
Rot. Bonds5

About 3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride

3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride (PubChem CID 90673539) has the molecular formula C20H24Cl2N2OS and a molecular weight of 411.40 g/mol. Its IUPAC name is 3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride.

Molecular Properties

Compound Name3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
PubChem CID90673539
Molecular FormulaC20H24Cl2N2OS
Molecular Weight411.40 g/mol
Exact Mass410.10
IUPAC Name3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
SMILESCN(C)CCC/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12.Cl.O
InChIInChI=1S/C20H21ClN2S.ClH.H2O/c1-23(2)12-6-11-22-18-14-20(15-7-4-3-5-8-15)24-19-10-9-16(21)13-17(18)19;;/h3-5,7-10,13-14H,6,11-12H2,1-2H3;1H;1H2/b22-18+;;
InChIKeyUNWVKLIGFQFCIL-OIWVIQBMSA-N
XLogP4.67
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Chlorprothixene Hydrochloride
CID 5282478
trans-2-Chloro-9-(3-(dimethylamino)propylidene)thioxanthene, hydrochloride
CID 5702223
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
Thioxanthene, 2,7-dichloro-9-(3-(dimethylamino)propylidene)-, hydrochloride
CID 3047987
Thioxanthene, 2-chloro-9-(3-(diethylamino)propylidene)-, hydrochloride
CID 6437345

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride?
The IUPAC name of 3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride (CID 90673539) is 3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride.
What is the SMILES notation for 3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride?
The canonical SMILES for 3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride is CN(C)CCC/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12.Cl.O.
What is the InChIKey of 3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride?
The InChIKey is UNWVKLIGFQFCIL-OIWVIQBMSA-N. The full InChI is InChI=1S/C20H21ClN2S.ClH.H2O/c1-23(2)12-6-11-22-18-14-20(15-7-4-3-5-8-15)24-19-10-9-16(21)13-17(18)19;;/h3-5,7-10,13-14H,6,11-12H2,1-2H3;1H;1H2/b22-18+;;.
What are the key properties of 3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride?
3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride has a molecular weight of 411.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride is sourced from PubChem (CID 90673539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).