2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide

C15H22ClNOS — CID 63518079

IUPAC2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
SMILESCCCCC(CC)COc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H22ClNOS/c1-3-5-6-11(4-2)10-18-12-7-8-13(15(17)19)14(16)9-12/h7-9,11H,3-6,10H2,1-2H3,(H2,17,19)
InChIKeyLGDUZHKCVBRLJS-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.57
Rot. Bonds8

About 2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide

2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide (PubChem CID 63518079) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is 2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
PubChem CID63518079
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
SMILESCCCCC(CC)COc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H22ClNOS/c1-3-5-6-11(4-2)10-18-12-7-8-13(15(17)19)14(16)9-12/h7-9,11H,3-6,10H2,1-2H3,(H2,17,19)
InChIKeyLGDUZHKCVBRLJS-UHFFFAOYSA-N
XLogP4.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide
CID 81303744
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-(2-ethylhexoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277300
2-chloro-4-octan-2-yloxybenzenecarbothioamide
CID 55222917
5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
CID 83144919
2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
CID 106023844
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide (CID 63518079) is 2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide is CCCCC(CC)COc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide?
The InChIKey is LGDUZHKCVBRLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-3-5-6-11(4-2)10-18-12-7-8-13(15(17)19)14(16)9-12/h7-9,11H,3-6,10H2,1-2H3,(H2,17,19).
What are the key properties of 2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide?
2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide has a molecular weight of 299.87 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide is sourced from PubChem (CID 63518079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).