(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

C19H20ClNOS — CID 1229965

IUPAC(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCOc1ccc2c(c1)Sc1ccc(Cl)cc1/C2=C\CCN(C)C
InChIInChI=1S/C19H20ClNOS/c1-21(2)10-4-5-15-16-8-7-14(22-3)12-19(16)23-18-9-6-13(20)11-17(15)18/h5-9,11-12H,4,10H2,1-3H3/b15-5-
InChIKeyONOMNQGGUQOEPT-WCSRMQSCSA-N
MW345.90 g/mol
LogP5.20
Rot. Bonds4

About (3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 1229965) has the molecular formula C19H20ClNOS and a molecular weight of 345.90 g/mol. Its IUPAC name is (3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID1229965
Molecular FormulaC19H20ClNOS
Molecular Weight345.90 g/mol
Exact Mass345.10
IUPAC Name(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCOc1ccc2c(c1)Sc1ccc(Cl)cc1/C2=C\CCN(C)C
InChIInChI=1S/C19H20ClNOS/c1-21(2)10-4-5-15-16-8-7-14(22-3)12-19(16)23-18-9-6-13(20)11-17(15)18/h5-9,11-12H,4,10H2,1-3H3/b15-5-
InChIKeyONOMNQGGUQOEPT-WCSRMQSCSA-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

(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519
(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 826540
3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 5054837
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 50990471
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516
(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
CID 6444974
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944
(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6441320
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709
(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
(3Z)-N,N-dimethyl-3-(2-piperidin-1-ylthioxanthen-9-ylidene)propan-1-amine
CID 1044000

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (CID 1229965) is (3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is COc1ccc2c(c1)Sc1ccc(Cl)cc1/C2=C\CCN(C)C.
What is the InChIKey of (3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is ONOMNQGGUQOEPT-WCSRMQSCSA-N. The full InChI is InChI=1S/C19H20ClNOS/c1-21(2)10-4-5-15-16-8-7-14(22-3)12-19(16)23-18-9-6-13(20)11-17(15)18/h5-9,11-12H,4,10H2,1-3H3/b15-5-.
What are the key properties of (3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
(3Z)-3-(2-chloro-6-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 (3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 1229965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).