2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide

C14H15Cl2N3OS — CID 114322970

IUPAC2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide
SMILESCCc1nn(C)c(COc2cccc(Cl)c2C(N)=S)c1Cl
InChIInChI=1S/C14H15Cl2N3OS/c1-3-9-13(16)10(19(2)18-9)7-20-11-6-4-5-8(15)12(11)14(17)21/h4-6H,3,7H2,1-2H3,(H2,17,21)
InChIKeyFQSNDJBYSVIZTC-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.50
Rot. Bonds5

About 2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide

2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide (PubChem CID 114322970) has the molecular formula C14H15Cl2N3OS and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide
PubChem CID114322970
Molecular FormulaC14H15Cl2N3OS
Molecular Weight344.27 g/mol
Exact Mass343.03
IUPAC Name2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide
SMILESCCc1nn(C)c(COc2cccc(Cl)c2C(N)=S)c1Cl
InChIInChI=1S/C14H15Cl2N3OS/c1-3-9-13(16)10(19(2)18-9)7-20-11-6-4-5-8(15)12(11)14(17)21/h4-6H,3,7H2,1-2H3,(H2,17,21)
InChIKeyFQSNDJBYSVIZTC-UHFFFAOYSA-N
XLogP3.50
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.50
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

4-chloro-5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-3-ethyl-1-methylpyrazole
CID 115956601
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340
2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 114322950
3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline
CID 81499785
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline
CID 104831258
4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 106954926
1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone
CID 116541100
(1S)-1-[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-methylphenyl]ethanol
CID 79025830
2-chloro-6-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 63937150
2-[(2-bromophenyl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322938
(1R)-1-[4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 79025841

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide (CID 114322970) is 2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide is CCc1nn(C)c(COc2cccc(Cl)c2C(N)=S)c1Cl.
What is the InChIKey of 2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide?
The InChIKey is FQSNDJBYSVIZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS/c1-3-9-13(16)10(19(2)18-9)7-20-11-6-4-5-8(15)12(11)14(17)21/h4-6H,3,7H2,1-2H3,(H2,17,21).
What are the key properties of 2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide?
2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide has a molecular weight of 344.27 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 114322970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).