3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide

C16H17ClN2OS — CID 102666583

IUPAC3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide
SMILESCN(C)c1cccc(OCc2ccc(C(N)=S)cc2Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-19(2)13-4-3-5-14(9-13)20-10-12-7-6-11(16(18)21)8-15(12)17/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyYMJDILXLSVHQSQ-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.62
Rot. Bonds5

About 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide

3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide (PubChem CID 102666583) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide
PubChem CID102666583
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide
SMILESCN(C)c1cccc(OCc2ccc(C(N)=S)cc2Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-19(2)13-4-3-5-14(9-13)20-10-12-7-6-11(16(18)21)8-15(12)17/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyYMJDILXLSVHQSQ-UHFFFAOYSA-N
XLogP3.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.62
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

3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
CID 102666491
3-[[4-(aminomethyl)-2-chlorophenyl]methoxy]-N,N-dimethylaniline
CID 102663561
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
CID 102665903
3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 107169335
3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide
CID 63088155
3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
CID 102666566
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482249
3-chloro-4-[(3-ethylphenoxy)methyl]benzamide
CID 102670676
3-[[2-(aminomethyl)phenyl]methoxy]-N,N-dimethylaniline
CID 22688623
4-[(3-ethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482207
3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide
CID 39158567

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide (CID 102666583) is 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide is CN(C)c1cccc(OCc2ccc(C(N)=S)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide?
The InChIKey is YMJDILXLSVHQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-19(2)13-4-3-5-14(9-13)20-10-12-7-6-11(16(18)21)8-15(12)17/h3-9H,10H2,1-2H3,(H2,18,21).
What are the key properties of 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide?
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide has a molecular weight of 320.85 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).