5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide

C13H14ClN3OS — CID 116801331

IUPAC5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide
SMILESCCCn1cc(Oc2ccc(Cl)cc2C(N)=S)cn1
InChIInChI=1S/C13H14ClN3OS/c1-2-5-17-8-10(7-16-17)18-12-4-3-9(14)6-11(12)13(15)19/h3-4,6-8H,2,5H2,1H3,(H2,15,19)
InChIKeyYYVVWFKJIMSPJL-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.37
Rot. Bonds5

About 5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide

5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide (PubChem CID 116801331) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide
PubChem CID116801331
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide
SMILESCCCn1cc(Oc2ccc(Cl)cc2C(N)=S)cn1
InChIInChI=1S/C13H14ClN3OS/c1-2-5-17-8-10(7-16-17)18-12-4-3-9(14)6-11(12)13(15)19/h3-4,6-8H,2,5H2,1H3,(H2,15,19)
InChIKeyYYVVWFKJIMSPJL-UHFFFAOYSA-N
XLogP3.37
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.37
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-2-(1-propylpyrazol-4-yl)oxyphenyl]methanol
CID 114846259
1-[5-chloro-2-(1-propylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114857852
1-[4-chloro-2-(1-propylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114857848
5-bromo-N'-hydroxy-2-(1-propylpyrazol-4-yl)oxybenzenecarboximidamide
CID 114892810
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzenecarboximidamide
CID 116801547
4-chloro-2-(1-ethylpyrazol-4-yl)oxy-N'-hydroxybenzenecarboximidamide
CID 116801391
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
CID 63518437
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
3-(1-ethylpyrazol-4-yl)oxypyridine-4-carbothioamide
CID 116801318
4-[2-(chloromethyl)-4-methylphenoxy]-1-propylpyrazole
CID 114054833
(5-chloro-2-methoxyphenyl)-(1-propylpyrazol-4-yl)methanone
CID 114963832

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide?
The IUPAC name of 5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide (CID 116801331) is 5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide is CCCn1cc(Oc2ccc(Cl)cc2C(N)=S)cn1.
What is the InChIKey of 5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide?
The InChIKey is YYVVWFKJIMSPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-2-5-17-8-10(7-16-17)18-12-4-3-9(14)6-11(12)13(15)19/h3-4,6-8H,2,5H2,1H3,(H2,15,19).
What are the key properties of 5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide?
5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide has a molecular weight of 295.80 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 116801331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).