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

C12H13N3OS — CID 81346371

IUPAC4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
SMILESCc1cc(Oc2ccc(C(N)=S)cc2)n(C)n1
InChIInChI=1S/C12H13N3OS/c1-8-7-11(15(2)14-8)16-10-5-3-9(4-6-10)12(13)17/h3-7H,1-2H3,(H2,13,17)
InChIKeyKTOYARLOWFAAFP-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.16
Rot. Bonds3

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

4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide (PubChem CID 81346371) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
PubChem CID81346371
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
SMILESCc1cc(Oc2ccc(C(N)=S)cc2)n(C)n1
InChIInChI=1S/C12H13N3OS/c1-8-7-11(15(2)14-8)16-10-5-3-9(4-6-10)12(13)17/h3-7H,1-2H3,(H2,13,17)
InChIKeyKTOYARLOWFAAFP-UHFFFAOYSA-N
XLogP2.16
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.16
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

5-(2,5-dimethylpyrazol-3-yl)oxypyridine-2-carbothioamide
CID 113321067
3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81345906
4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
CID 81346146
2-(2,5-dimethylpyrazol-3-yl)oxy-6-methylpyrimidine-4-carbothioamide
CID 107548691
4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 114903777
2-chloro-6-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81346149
2-amino-5-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid
CID 81346605
4-(2,5-dimethylpyrazol-3-yl)oxy-2,6-dimethylpyridine-3-carbothioamide
CID 81346758
4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile
CID 81346145
1-[2-amino-5-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanone
CID 104613349
2-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarboximidamide
CID 81346152
5-(2,5-dimethylpyrazol-3-yl)oxypyridine-2-carboxylic acid
CID 115491170

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide (CID 81346371) is 4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide is Cc1cc(Oc2ccc(C(N)=S)cc2)n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
The InChIKey is KTOYARLOWFAAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-7-11(15(2)14-8)16-10-5-3-9(4-6-10)12(13)17/h3-7H,1-2H3,(H2,13,17).
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide has a molecular weight of 247.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 81346371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).