3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride

C20H22Cl2N2S — CID 90673548

IUPAC3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCC/N=c1\cc(-c2ccc(Cl)cc2)sc2ccccc12.Cl
InChIInChI=1S/C20H21ClN2S.ClH/c1-23(2)13-5-12-22-18-14-20(15-8-10-16(21)11-9-15)24-19-7-4-3-6-17(18)19;/h3-4,6-11,14H,5,12-13H2,1-2H3;1H/b22-18+;
InChIKeyGZZUYWXHRDZMOZ-MLWJBJAVSA-N
MW393.38 g/mol
LogP5.50
Rot. Bonds5

About 3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride

3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 90673548) has the molecular formula C20H22Cl2N2S and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID90673548
Molecular FormulaC20H22Cl2N2S
Molecular Weight393.38 g/mol
Exact Mass392.09
IUPAC Name3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCC/N=c1\cc(-c2ccc(Cl)cc2)sc2ccccc12.Cl
InChIInChI=1S/C20H21ClN2S.ClH/c1-23(2)13-5-12-22-18-14-20(15-8-10-16(21)11-9-15)24-19-7-4-3-6-17(18)19;/h3-4,6-11,14H,5,12-13H2,1-2H3;1H/b22-18+;
InChIKeyGZZUYWXHRDZMOZ-MLWJBJAVSA-N
XLogP5.50
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.38
LogP ≤ 55.50
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride (CID 90673548) is 3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCC/N=c1\cc(-c2ccc(Cl)cc2)sc2ccccc12.Cl.
What is the InChIKey of 3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is GZZUYWXHRDZMOZ-MLWJBJAVSA-N. The full InChI is InChI=1S/C20H21ClN2S.ClH/c1-23(2)13-5-12-22-18-14-20(15-8-10-16(21)11-9-15)24-19-7-4-3-6-17(18)19;/h3-4,6-11,14H,5,12-13H2,1-2H3;1H/b22-18+;.
What are the key properties of 3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride?
3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 393.38 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 90673548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).