3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione

C20H29NO2S — CID 142111777

IUPAC3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione
SMILESCCCOc1ccc2c(C)c(CCN(CC)CC)c(=S)oc2c1C
InChIInChI=1S/C20H29NO2S/c1-6-13-22-18-10-9-16-14(4)17(11-12-21(7-2)8-3)20(24)23-19(16)15(18)5/h9-10H,6-8,11-13H2,1-5H3
InChIKeyIQKVRMCOTVBDJP-UHFFFAOYSA-N
MW347.52 g/mol
LogP5.45
Rot. Bonds8

About 3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione

3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione (PubChem CID 142111777) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione
PubChem CID142111777
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione
SMILESCCCOc1ccc2c(C)c(CCN(CC)CC)c(=S)oc2c1C
InChIInChI=1S/C20H29NO2S/c1-6-13-22-18-10-9-16-14(4)17(11-12-21(7-2)8-3)20(24)23-19(16)15(18)5/h9-10H,6-8,11-13H2,1-5H3
InChIKeyIQKVRMCOTVBDJP-UHFFFAOYSA-N
XLogP5.45
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(7-methyl-6-propoxy-1,2-benzoxazol-3-yl)ethanol
CID 39097258
3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran
CID 121241934
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
4,6-difluoro-3-propoxy-7-propyldibenzofuran
CID 118372761
2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
N,N-dimethyl-3-(5-methyl-2-propoxyphenyl)propan-1-amine
CID 170866592
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
8-iodo-4-methyl-7-propoxychromen-2-one
CID 2209642
3-ethyl-4,6-difluoro-7-propoxydibenzofuran
CID 142394291

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione?
The IUPAC name of 3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione (CID 142111777) is 3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione is CCCOc1ccc2c(C)c(CCN(CC)CC)c(=S)oc2c1C.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione?
The InChIKey is IQKVRMCOTVBDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-6-13-22-18-10-9-16-14(4)17(11-12-21(7-2)8-3)20(24)23-19(16)15(18)5/h9-10H,6-8,11-13H2,1-5H3.
What are the key properties of 3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione?
3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione has a molecular weight of 347.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione is sourced from PubChem (CID 142111777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).