3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

C19H20ClNOS — CID 5054837

IUPAC3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCOc1cc2c(cc1Cl)C(=CCCN(C)C)c1ccccc1S2
InChIInChI=1S/C19H20ClNOS/c1-21(2)10-6-8-13-14-7-4-5-9-18(14)23-19-12-17(22-3)16(20)11-15(13)19/h4-5,7-9,11-12H,6,10H2,1-3H3
InChIKeyXAFCDVVTUZRLTJ-UHFFFAOYSA-N
MW345.90 g/mol
LogP5.20
Rot. Bonds4

About 3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 5054837) has the molecular formula C19H20ClNOS and a molecular weight of 345.90 g/mol. Its IUPAC name is 3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID5054837
Molecular FormulaC19H20ClNOS
Molecular Weight345.90 g/mol
Exact Mass345.10
IUPAC Name3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCOc1cc2c(cc1Cl)C(=CCCN(C)C)c1ccccc1S2
InChIInChI=1S/C19H20ClNOS/c1-21(2)10-6-8-13-14-7-4-5-9-18(14)23-19-12-17(22-3)16(20)11-15(13)19/h4-5,7-9,11-12H,6,10H2,1-3H3
InChIKeyXAFCDVVTUZRLTJ-UHFFFAOYSA-N
XLogP5.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.90
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709
(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride
CID 6445244
(3Z)-N,N-dimethyl-3-(2-piperidin-1-ylthioxanthen-9-ylidene)propan-1-amine
CID 1044000
(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351401
(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 24843250
(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516
(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 826540
but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol
CID 3060041
(3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine
CID 143806381
(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6441320
3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 123702989

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (CID 5054837) is 3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is COc1cc2c(cc1Cl)C(=CCCN(C)C)c1ccccc1S2.
What is the InChIKey of 3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is XAFCDVVTUZRLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNOS/c1-21(2)10-6-8-13-14-7-4-5-9-18(14)23-19-12-17(22-3)16(20)11-15(13)19/h4-5,7-9,11-12H,6,10H2,1-3H3.
What are the key properties of 3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 345.90 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 5054837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).