3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

C13H18ClNO3S — CID 103177657

IUPAC3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H18ClNO3S/c1-16-5-2-6-17-7-8-18-12-4-3-10(13(15)19)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H2,15,19)
InChIKeyLPKNUSDSCISJSW-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.41
Rot. Bonds9

About 3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (PubChem CID 103177657) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
PubChem CID103177657
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H18ClNO3S/c1-16-5-2-6-17-7-8-18-12-4-3-10(13(15)19)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H2,15,19)
InChIKeyLPKNUSDSCISJSW-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

3-chloro-N'-hydroxy-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
CID 103177820
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenecarboximidamide
CID 103402785
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
CID 62228846
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
CID 61389131
3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
CID 63087479
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
CID 103177914

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (CID 103177657) is 3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is COCCCOCCOc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is LPKNUSDSCISJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-16-5-2-6-17-7-8-18-12-4-3-10(13(15)19)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H2,15,19).
What are the key properties of 3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
3-chloro-4-[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 3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 103177657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).