3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide

C15H21ClN2O2S — CID 22687308

IUPAC3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)cc(Cl)c1OCCN1CCCCC1
InChIInChI=1S/C15H21ClN2O2S/c1-19-13-10-11(15(17)21)9-12(16)14(13)20-8-7-18-5-3-2-4-6-18/h9-10H,2-8H2,1H3,(H2,17,21)
InChIKeyGURMCOQOWZEPTA-UHFFFAOYSA-N
MW328.87 g/mol
LogP2.85
Rot. Bonds6

About 3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide

3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide (PubChem CID 22687308) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
PubChem CID22687308
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)cc(Cl)c1OCCN1CCCCC1
InChIInChI=1S/C15H21ClN2O2S/c1-19-13-10-11(15(17)21)9-12(16)14(13)20-8-7-18-5-3-2-4-6-18/h9-10H,2-8H2,1H3,(H2,17,21)
InChIKeyGURMCOQOWZEPTA-UHFFFAOYSA-N
XLogP2.85
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
CID 20992023
3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20989285
3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide
CID 20985116
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
CID 22687601
3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20985944
3,5-dichloro-4-(2-piperidin-1-ylethoxy)aniline
CID 106891018
1-[2-(2,4,6-trichlorophenoxy)ethyl]piperidine
CID 5336537
4-[3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-N'-hydroxy-1,3-thiazole-2-carboximidamide;hydrochloride
CID 135753330
3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 20993050
N-[2-[3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
CID 22683562
3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
CID 103567203
3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile
CID 20986085

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
The IUPAC name of 3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide (CID 22687308) is 3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
The canonical SMILES for 3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide is COc1cc(C(N)=S)cc(Cl)c1OCCN1CCCCC1.
What is the InChIKey of 3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
The InChIKey is GURMCOQOWZEPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-19-13-10-11(15(17)21)9-12(16)14(13)20-8-7-18-5-3-2-4-6-18/h9-10H,2-8H2,1H3,(H2,17,21).
What are the key properties of 3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide has a molecular weight of 328.87 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide is sourced from PubChem (CID 22687308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).