5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

C13H18ClNO3S — CID 103177687

IUPAC5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H18ClNO3S/c1-16-5-2-6-17-7-8-18-12-4-3-10(14)9-11(12)13(15)19/h3-4,9H,2,5-8H2,1H3,(H2,15,19)
InChIKeyFTCZNQZHDCQQQU-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.41
Rot. Bonds9

About 5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (PubChem CID 103177687) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
PubChem CID103177687
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H18ClNO3S/c1-16-5-2-6-17-7-8-18-12-4-3-10(14)9-11(12)13(15)19/h3-4,9H,2,5-8H2,1H3,(H2,15,19)
InChIKeyFTCZNQZHDCQQQU-UHFFFAOYSA-N
XLogP2.41
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.41
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

2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103176787
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 104561810
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561759
5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20993126
5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20990151
5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (CID 103177687) is 5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is COCCCOCCOc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is FTCZNQZHDCQQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-16-5-2-6-17-7-8-18-12-4-3-10(14)9-11(12)13(15)19/h3-4,9H,2,5-8H2,1H3,(H2,15,19).
What are the key properties of 5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide has a molecular weight of 303.81 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 103177687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).