3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide

C18H22N2OS — CID 39158567

IUPAC3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide
SMILESCCN(CC)c1cccc(OCc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C18H22N2OS/c1-3-20(4-2)16-9-6-10-17(12-16)21-13-14-7-5-8-15(11-14)18(19)22/h5-12H,3-4,13H2,1-2H3,(H2,19,22)
InChIKeyGHSLTTCWNSWCLR-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.75
Rot. Bonds7

About 3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide

3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide (PubChem CID 39158567) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide
PubChem CID39158567
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide
SMILESCCN(CC)c1cccc(OCc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C18H22N2OS/c1-3-20(4-2)16-9-6-10-17(12-16)21-13-14-7-5-8-15(11-14)18(19)22/h5-12H,3-4,13H2,1-2H3,(H2,19,22)
InChIKeyGHSLTTCWNSWCLR-UHFFFAOYSA-N
XLogP3.75
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-(phenoxymethyl)aniline
CID 54126573
3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
CID 43554777
3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide
CID 29016770
2-(N-ethyl-3-phenylmethoxyanilino)-1-phenylethanone
CID 21420217
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 24701742
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide
CID 102666583
4-[(3-ethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482207
1-[3-(diethylamino)phenoxy]propan-2-ol
CID 22760892

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide (CID 39158567) is 3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide is CCN(CC)c1cccc(OCc2cccc(C(N)=S)c2)c1.
What is the InChIKey of 3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide?
The InChIKey is GHSLTTCWNSWCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-3-20(4-2)16-9-6-10-17(12-16)21-13-14-7-5-8-15(11-14)18(19)22/h5-12H,3-4,13H2,1-2H3,(H2,19,22).
What are the key properties of 3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide?
3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide has a molecular weight of 314.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide is sourced from PubChem (CID 39158567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).