2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide

C11H15ClN2OS — CID 62947313

IUPAC2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
SMILESCN(C)CCOc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C11H15ClN2OS/c1-14(2)5-6-15-8-3-4-9(11(13)16)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,16)
InChIKeyUGTULRFWDSLRCO-UHFFFAOYSA-N
MW258.77 g/mol
LogP1.91
Rot. Bonds5

About 2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide

2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide (PubChem CID 62947313) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
PubChem CID62947313
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
SMILESCN(C)CCOc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C11H15ClN2OS/c1-14(2)5-6-15-8-3-4-9(11(13)16)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,16)
InChIKeyUGTULRFWDSLRCO-UHFFFAOYSA-N
XLogP1.91
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 51.91
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

2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 102724364
4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide
CID 102724280
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
CID 62948313
2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide
CID 102724327
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 107278453

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide (CID 62947313) is 2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide is CN(C)CCOc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
The InChIKey is UGTULRFWDSLRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-14(2)5-6-15-8-3-4-9(11(13)16)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,16).
What are the key properties of 2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide has a molecular weight of 258.77 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 62947313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).