5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide

C13H19ClN2OS — CID 79680217

IUPAC5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide
SMILESCN(C)C(C)(C)COc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H19ClN2OS/c1-13(2,16(3)4)8-17-11-6-5-9(14)7-10(11)12(15)18/h5-7H,8H2,1-4H3,(H2,15,18)
InChIKeyUWELSPAZVYZYJD-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.69
Rot. Bonds5

About 5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide

5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide (PubChem CID 79680217) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide
PubChem CID79680217
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide
SMILESCN(C)C(C)(C)COc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H19ClN2OS/c1-13(2,16(3)4)8-17-11-6-5-9(14)7-10(11)12(15)18/h5-7H,8H2,1-4H3,(H2,15,18)
InChIKeyUWELSPAZVYZYJD-UHFFFAOYSA-N
XLogP2.69
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.69
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

5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]aniline
CID 115469310
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
CID 79679785
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20993126
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20990151
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
CID 62494579
1-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
3-[2-(dimethylamino)-2-methylpropoxy]pyridazine-4-carbothioamide
CID 80512781
4-amino-2-[2-(dimethylamino)-2-methylpropoxy]benzamide
CID 79679565

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide (CID 79680217) is 5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide is CN(C)C(C)(C)COc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide?
The InChIKey is UWELSPAZVYZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-13(2,16(3)4)8-17-11-6-5-9(14)7-10(11)12(15)18/h5-7H,8H2,1-4H3,(H2,15,18).
What are the key properties of 5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide?
5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide has a molecular weight of 286.83 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide is sourced from PubChem (CID 79680217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).