4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide

C14H21NO3S — CID 103402599

IUPAC4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
SMILESCOCCOCCCOCc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H21NO3S/c1-16-9-10-17-7-2-8-18-11-12-3-5-13(6-4-12)14(15)19/h3-6H,2,7-11H2,1H3,(H2,15,19)
InChIKeyBIRHLHYGHZBCAO-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.89
Rot. Bonds10

About 4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide

4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide (PubChem CID 103402599) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
PubChem CID103402599
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
SMILESCOCCOCCCOCc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H21NO3S/c1-16-9-10-17-7-2-8-18-11-12-3-5-13(6-4-12)14(15)19/h3-6H,2,7-11H2,1H3,(H2,15,19)
InChIKeyBIRHLHYGHZBCAO-UHFFFAOYSA-N
XLogP1.89
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.89
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-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24697580
3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402581
2-[4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]ethanamine
CID 103406557
4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide
CID 103179754
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide
CID 29270644
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
N-(4-carbamothioylphenyl)-2-(3-methoxypropoxy)acetamide
CID 54936159
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657
1-ethyl-4-(3-methoxypropoxymethyl)benzene
CID 160710352
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide?
The IUPAC name of 4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide (CID 103402599) is 4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide?
The canonical SMILES for 4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide is COCCOCCCOCc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide?
The InChIKey is BIRHLHYGHZBCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-16-9-10-17-7-2-8-18-11-12-3-5-13(6-4-12)14(15)19/h3-6H,2,7-11H2,1H3,(H2,15,19).
What are the key properties of 4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide?
4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide has a molecular weight of 283.39 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide is sourced from PubChem (CID 103402599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).