(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride

C20H23Cl2NS — CID 6504516

IUPAC(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
SMILESCCN(CC)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIInChI=1S/C20H22ClNS.ClH/c1-3-22(4-2)13-7-9-16-17-8-5-6-10-19(17)23-20-12-11-15(21)14-18(16)20;/h5-6,8-12,14H,3-4,7,13H2,1-2H3;1H/b16-9+;
InChIKeyKAOCXSCLWBHDJH-QOVZSLTQSA-N
MW380.38 g/mol
LogP6.39
Rot. Bonds5

About (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride

(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride (PubChem CID 6504516) has the molecular formula C20H23Cl2NS and a molecular weight of 380.38 g/mol. Its IUPAC name is (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
PubChem CID6504516
Molecular FormulaC20H23Cl2NS
Molecular Weight380.38 g/mol
Exact Mass379.09
IUPAC Name(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
SMILESCCN(CC)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIInChI=1S/C20H22ClNS.ClH/c1-3-22(4-2)13-7-9-16-17-8-5-6-10-19(17)23-20-12-11-15(21)14-18(16)20;/h5-6,8-12,14H,3-4,7,13H2,1-2H3;1H/b16-9+;
InChIKeyKAOCXSCLWBHDJH-QOVZSLTQSA-N
XLogP6.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.38
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride?
The IUPAC name of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride (CID 6504516) is (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride?
The canonical SMILES for (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride is CCN(CC)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21.Cl.
What is the InChIKey of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride?
The InChIKey is KAOCXSCLWBHDJH-QOVZSLTQSA-N. The full InChI is InChI=1S/C20H22ClNS.ClH/c1-3-22(4-2)13-7-9-16-17-8-5-6-10-19(17)23-20-12-11-15(21)14-18(16)20;/h5-6,8-12,14H,3-4,7,13H2,1-2H3;1H/b16-9+;.
What are the key properties of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride?
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride has a molecular weight of 380.38 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6504516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).