4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide

C14H22N2O2S — CID 103179754

IUPAC4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide
SMILESCOCCCOCCN(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2O2S/c1-16(8-11-18-10-3-9-17-2)13-6-4-12(5-7-13)14(15)19/h4-7H,3,8-11H2,1-2H3,(H2,15,19)
InChIKeyUAYRCLJAWJDMOX-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.81
Rot. Bonds9

About 4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide

4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide (PubChem CID 103179754) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide
PubChem CID103179754
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide
SMILESCOCCCOCCN(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2O2S/c1-16(8-11-18-10-3-9-17-2)13-6-4-12(5-7-13)14(15)19/h4-7H,3,8-11H2,1-2H3,(H2,15,19)
InChIKeyUAYRCLJAWJDMOX-UHFFFAOYSA-N
XLogP1.81
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
CID 62969319
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402599
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide
CID 62970184
4-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]benzoic acid
CID 176755063
2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
CID 55142433
N-(4-carbamothioylphenyl)-2-(3-methoxypropoxy)acetamide
CID 54936159
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide?
The IUPAC name of 4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide (CID 103179754) is 4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide is COCCCOCCN(C)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide?
The InChIKey is UAYRCLJAWJDMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-16(8-11-18-10-3-9-17-2)13-6-4-12(5-7-13)14(15)19/h4-7H,3,8-11H2,1-2H3,(H2,15,19).
What are the key properties of 4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide?
4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide has a molecular weight of 282.41 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 103179754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).