3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide

C12H12ClN3OS — CID 81345906

IUPAC3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
SMILESCc1cc(Oc2ccc(C(N)=S)cc2Cl)n(C)n1
InChIInChI=1S/C12H12ClN3OS/c1-7-5-11(16(2)15-7)17-10-4-3-8(12(14)18)6-9(10)13/h3-6H,1-2H3,(H2,14,18)
InChIKeyDEJSNVPSKZJFAD-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.81
Rot. Bonds3

About 3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide

3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide (PubChem CID 81345906) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
PubChem CID81345906
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
SMILESCc1cc(Oc2ccc(C(N)=S)cc2Cl)n(C)n1
InChIInChI=1S/C12H12ClN3OS/c1-7-5-11(16(2)15-7)17-10-4-3-8(12(14)18)6-9(10)13/h3-6H,1-2H3,(H2,14,18)
InChIKeyDEJSNVPSKZJFAD-UHFFFAOYSA-N
XLogP2.81
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.81
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-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81346371
2-chloro-6-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81346149
4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 114903777
4-(2,5-dimethylpyrazol-3-yl)oxy-2,6-dimethylpyridine-3-carbothioamide
CID 81346758
3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid
CID 81346768
3-chloro-4-phenoxybenzenecarbothioamide
CID 63087310
5-(2,5-dimethylpyrazol-3-yl)oxypyridine-2-carbothioamide
CID 113321067
4-(2,5-dimethylpyrazol-3-yl)oxy-3-fluorobenzoic acid
CID 81346868
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309
2-(2,5-dimethylpyrazol-3-yl)oxy-6-methylpyrimidine-4-carbothioamide
CID 107548691
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243667
5-amino-3-chloro-2-(2,5-dimethylpyrazol-3-yl)oxybenzamide
CID 107198052

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide (CID 81345906) is 3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide is Cc1cc(Oc2ccc(C(N)=S)cc2Cl)n(C)n1.
What is the InChIKey of 3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
The InChIKey is DEJSNVPSKZJFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-7-5-11(16(2)15-7)17-10-4-3-8(12(14)18)6-9(10)13/h3-6H,1-2H3,(H2,14,18).
What are the key properties of 3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide has a molecular weight of 281.77 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 81345906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).