3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide

C14H20ClNO2S — CID 20992023

IUPAC3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
SMILESCCCCCCOc1c(Cl)cc(C(N)=S)cc1OC
InChIInChI=1S/C14H20ClNO2S/c1-3-4-5-6-7-18-13-11(15)8-10(14(16)19)9-12(13)17-2/h8-9H,3-7H2,1-2H3,(H2,16,19)
InChIKeyJPRBBMKMLAKUAL-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.94
Rot. Bonds8

About 3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide

3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide (PubChem CID 20992023) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
PubChem CID20992023
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
SMILESCCCCCCOc1c(Cl)cc(C(N)=S)cc1OC
InChIInChI=1S/C14H20ClNO2S/c1-3-4-5-6-7-18-13-11(15)8-10(14(16)19)9-12(13)17-2/h8-9H,3-7H2,1-2H3,(H2,16,19)
InChIKeyJPRBBMKMLAKUAL-UHFFFAOYSA-N
XLogP3.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.94
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

3-chloro-4-hexoxy-5-methoxybenzoyl chloride
CID 10063669
3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20989285
3-bromo-4-butoxy-5-methoxybenzenecarbothioamide
CID 7745270
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
3-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277
3-methoxy-5-octoxybenzenecarbothioamide
CID 103567279
3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20985944
3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 20985456
1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
CID 43276494

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide?
The IUPAC name of 3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide (CID 20992023) is 3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide?
The canonical SMILES for 3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide is CCCCCCOc1c(Cl)cc(C(N)=S)cc1OC.
What is the InChIKey of 3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide?
The InChIKey is JPRBBMKMLAKUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-3-4-5-6-7-18-13-11(15)8-10(14(16)19)9-12(13)17-2/h8-9H,3-7H2,1-2H3,(H2,16,19).
What are the key properties of 3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide?
3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide has a molecular weight of 301.84 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide is sourced from PubChem (CID 20992023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).