(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

C18H18ClNS — CID 667466

IUPAC(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+
InChIKeyWSPOMRSOLSGNFJ-VGOFMYFVSA-N
MW315.87 g/mol
LogP5.19
Rot. Bonds3

About (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 667466) has the molecular formula C18H18ClNS and a molecular weight of 315.87 g/mol. Its IUPAC name is (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID667466
Molecular FormulaC18H18ClNS
Molecular Weight315.87 g/mol
Exact Mass315.08
IUPAC Name(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+
InChIKeyWSPOMRSOLSGNFJ-VGOFMYFVSA-N
XLogP5.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.87
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

Chlorprothixene
CID 667467
Chlorprothixene Hydrochloride
CID 5282478
3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine
CID 2729
trans-2-Chloro-9-(3-(dimethylamino)propylidene)thioxanthene, hydrochloride
CID 5702223
1-Propanamine, 3-(7-chloro-2,3-difluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride
CID 6446728
1-Propanamine, 3-(2-chloro-6-fluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (Z)-
CID 6446777
1-Propanamine, 3-(2-chloro-3-fluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride
CID 6446974
Prothixene
CID 71115
N-[3-(2-chloro-7-fluoro-9H-thioxanthen-9-ylidene)propyl]-N,N-dimethylamine
CID 20840395
1-Propanamine, 3-(2-chloro-3,6-difluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride
CID 6446975
(Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N-methylpropan-1-amine
CID 92029501
Chloroprothixene sulfoxide
CID 6439690

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (CID 667466) is (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is WSPOMRSOLSGNFJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+.
What are the key properties of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 315.87 g/mol, XLogP of 5.19, 3 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-dimethylpropan-1-amine is sourced from PubChem (CID 667466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).