4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide

C14H20ClNO2S — CID 102666550

IUPAC4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
SMILESCCCCOCCOCc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H20ClNO2S/c1-2-3-6-17-7-8-18-10-12-5-4-11(14(16)19)9-13(12)15/h4-5,9H,2-3,6-8,10H2,1H3,(H2,16,19)
InChIKeyILQQIOMCHFIVKP-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.31
Rot. Bonds9

About 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide

4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide (PubChem CID 102666550) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
PubChem CID102666550
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
SMILESCCCCOCCOCc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H20ClNO2S/c1-2-3-6-17-7-8-18-10-12-5-4-11(14(16)19)9-13(12)15/h4-5,9H,2-3,6-8,10H2,1H3,(H2,16,19)
InChIKeyILQQIOMCHFIVKP-UHFFFAOYSA-N
XLogP3.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
CID 102668129
4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
CID 55182191
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
CID 55232851
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
4-(3-aminopropoxymethyl)-3-chlorobenzamide
CID 102668854
3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 103175941
3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
CID 102666566
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657
3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 102666512
4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide (CID 102666550) is 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide is CCCCOCCOCc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide?
The InChIKey is ILQQIOMCHFIVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-2-3-6-17-7-8-18-10-12-5-4-11(14(16)19)9-13(12)15/h4-5,9H,2-3,6-8,10H2,1H3,(H2,16,19).
What are the key properties of 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide?
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide has a molecular weight of 301.84 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 102666550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).