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

C25H25NOS — CID 6444974

IUPAC(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H25NOS/c1-26(2)16-8-12-21-22-11-6-7-13-24(22)28-25-15-14-20(17-23(21)25)27-18-19-9-4-3-5-10-19/h3-7,9-15,17H,8,16,18H2,1-2H3/b21-12+
InChIKeyXRGHWTDFAFDNQE-CIAFOILYSA-N
MW387.55 g/mol
LogP6.11
Rot. Bonds6

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

(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine (PubChem CID 6444974) has the molecular formula C25H25NOS and a molecular weight of 387.55 g/mol. Its IUPAC name is (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine.

Molecular Properties

Compound Name(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
PubChem CID6444974
Molecular FormulaC25H25NOS
Molecular Weight387.55 g/mol
Exact Mass387.17
IUPAC Name(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H25NOS/c1-26(2)16-8-12-21-22-11-6-7-13-24(22)28-25-15-14-20(17-23(21)25)27-18-19-9-4-3-5-10-19/h3-7,9-15,17H,8,16,18H2,1-2H3/b21-12+
InChIKeyXRGHWTDFAFDNQE-CIAFOILYSA-N
XLogP6.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 56.11
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

3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 5054837
(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
2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine
CID 59065578
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 44591135
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
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
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N',N'-dimethyl-N-(4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 82096405
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
2-chloro-6-phenylmethoxynaphthalene
CID 125116795
(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6446976

Frequently Asked Questions

What is the IUPAC name of (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine?
The IUPAC name of (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine (CID 6444974) is (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine.
What is the SMILES notation for (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine?
The canonical SMILES for (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine is CN(C)CC/C=C1\c2ccccc2Sc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine?
The InChIKey is XRGHWTDFAFDNQE-CIAFOILYSA-N. The full InChI is InChI=1S/C25H25NOS/c1-26(2)16-8-12-21-22-11-6-7-13-24(22)28-25-15-14-20(17-23(21)25)27-18-19-9-4-3-5-10-19/h3-7,9-15,17H,8,16,18H2,1-2H3/b21-12+.
What are the key properties of (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine?
(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine has a molecular weight of 387.55 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine is sourced from PubChem (CID 6444974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).