3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide

C14H13ClN2OS — CID 61389061

IUPAC3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCc2ccccn2)c(Cl)c1
InChIInChI=1S/C14H13ClN2OS/c15-12-9-10(14(16)19)4-5-13(12)18-8-6-11-3-1-2-7-17-11/h1-5,7,9H,6,8H2,(H2,16,19)
InChIKeyZYZQYAIALRKJON-UHFFFAOYSA-N
MW292.79 g/mol
LogP2.99
Rot. Bonds5

About 3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide

3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide (PubChem CID 61389061) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide
PubChem CID61389061
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCc2ccccn2)c(Cl)c1
InChIInChI=1S/C14H13ClN2OS/c15-12-9-10(14(16)19)4-5-13(12)18-8-6-11-3-1-2-7-17-11/h1-5,7,9H,6,8H2,(H2,16,19)
InChIKeyZYZQYAIALRKJON-UHFFFAOYSA-N
XLogP2.99
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-pyridin-2-ylethoxy)pyridine-3-carbothioamide
CID 43128879
3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
CID 63087479
3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
CID 62228846
3-chloro-N'-hydroxy-4-(pyridin-2-ylmethoxy)benzenecarboximidamide
CID 61388852
2-methyl-6-(2-pyridin-2-ylethoxy)pyridine-4-carbothioamide
CID 114768153
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
1-[3-chloro-4-(2-pyridin-2-ylethoxy)phenyl]-N-methylethanamine
CID 62911734
1-(3-chloro-4-methoxyphenyl)-2-(2-pyridin-2-ylethoxy)ethanone
CID 62029294
4-(pyridin-2-ylmethoxy)benzenecarbothioamide
CID 24690240
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
3-fluoro-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 29006324
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide (CID 61389061) is 3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide is NC(=S)c1ccc(OCCc2ccccn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide?
The InChIKey is ZYZQYAIALRKJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c15-12-9-10(14(16)19)4-5-13(12)18-8-6-11-3-1-2-7-17-11/h1-5,7,9H,6,8H2,(H2,16,19).
What are the key properties of 3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide?
3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide has a molecular weight of 292.79 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide is sourced from PubChem (CID 61389061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).