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

C21H25NS — CID 6444709

IUPAC(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
SMILESCC(C)c1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1S2
InChIInChI=1S/C21H25NS/c1-15(2)16-11-12-21-19(14-16)17(9-7-13-22(3)4)18-8-5-6-10-20(18)23-21/h5-6,8-12,14-15H,7,13H2,1-4H3/b17-9+
InChIKeyQYQRZUFCHQJONE-RQZCQDPDSA-N
MW323.50 g/mol
LogP5.66
Rot. Bonds4

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

(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine (PubChem CID 6444709) has the molecular formula C21H25NS and a molecular weight of 323.50 g/mol. Its IUPAC name is (3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine.

Molecular Properties

Compound Name(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
PubChem CID6444709
Molecular FormulaC21H25NS
Molecular Weight323.50 g/mol
Exact Mass323.17
IUPAC Name(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
SMILESCC(C)c1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1S2
InChIInChI=1S/C21H25NS/c1-15(2)16-11-12-21-19(14-16)17(9-7-13-22(3)4)18-8-5-6-10-20(18)23-21/h5-6,8-12,14-15H,7,13H2,1-4H3/b17-9+
InChIKeyQYQRZUFCHQJONE-RQZCQDPDSA-N
XLogP5.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.50
LogP ≤ 55.66
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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Related Compounds

N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944
(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6446976
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 5054837
(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)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
CID 6444974
(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
bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride
CID 69259794
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

Frequently Asked Questions

What is the IUPAC name of (3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine?
The IUPAC name of (3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine (CID 6444709) is (3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine.
What is the SMILES notation for (3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine?
The canonical SMILES for (3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine is CC(C)c1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1S2.
What is the InChIKey of (3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine?
The InChIKey is QYQRZUFCHQJONE-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H25NS/c1-15(2)16-11-12-21-19(14-16)17(9-7-13-22(3)4)18-8-5-6-10-20(18)23-21/h5-6,8-12,14-15H,7,13H2,1-4H3/b17-9+.
What are the key properties of (3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine?
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine has a molecular weight of 323.50 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine is sourced from PubChem (CID 6444709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).