N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine

C19H21NS2 — CID 172742944

IUPACN,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
SMILESCSc1ccc2c(c1)C(=CCCN(C)C)c1ccccc1S2
InChIInChI=1S/C19H21NS2/c1-20(2)12-6-8-15-16-7-4-5-9-18(16)22-19-11-10-14(21-3)13-17(15)19/h4-5,7-11,13H,6,12H2,1-3H3
InChIKeyJILNOUKPSAMOGZ-UHFFFAOYSA-N
MW327.52 g/mol
LogP5.26
Rot. Bonds4

About N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine

N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine (PubChem CID 172742944) has the molecular formula C19H21NS2 and a molecular weight of 327.52 g/mol. Its IUPAC name is N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
PubChem CID172742944
Molecular FormulaC19H21NS2
Molecular Weight327.52 g/mol
Exact Mass327.11
IUPAC NameN,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
SMILESCSc1ccc2c(c1)C(=CCCN(C)C)c1ccccc1S2
InChIInChI=1S/C19H21NS2/c1-20(2)12-6-8-15-16-7-4-5-9-18(16)22-19-11-10-14(21-3)13-17(15)19/h4-5,7-11,13H,6,12H2,1-3H3
InChIKeyJILNOUKPSAMOGZ-UHFFFAOYSA-N
XLogP5.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 55.26
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
3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 5054837
(3Z)-N,N-dimethyl-3-(2-piperidin-1-ylthioxanthen-9-ylidene)propan-1-amine
CID 1044000
(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
CID 6444974
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 24843250
but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol
CID 3060041
(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
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 N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine (CID 172742944) is N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine is CSc1ccc2c(c1)C(=CCCN(C)C)c1ccccc1S2.
What is the InChIKey of N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine?
The InChIKey is JILNOUKPSAMOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS2/c1-20(2)12-6-8-15-16-7-4-5-9-18(16)22-19-11-10-14(21-3)13-17(15)19/h4-5,7-11,13H,6,12H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine?
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine has a molecular weight of 327.52 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine is sourced from PubChem (CID 172742944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).