2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide

C12H12ClN3OS — CID 102724273

IUPAC2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
SMILESCn1cc(COc2ccc(C(N)=S)c(Cl)c2)cn1
InChIInChI=1S/C12H12ClN3OS/c1-16-6-8(5-15-16)7-17-9-2-3-10(12(14)18)11(13)4-9/h2-6H,7H2,1H3,(H2,14,18)
InChIKeySWDHFYGHPVODBL-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.29
Rot. Bonds4

About 2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide

2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide (PubChem CID 102724273) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
PubChem CID102724273
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
SMILESCn1cc(COc2ccc(C(N)=S)c(Cl)c2)cn1
InChIInChI=1S/C12H12ClN3OS/c1-16-6-8(5-15-16)7-17-9-2-3-10(12(14)18)11(13)4-9/h2-6H,7H2,1H3,(H2,14,18)
InChIKeySWDHFYGHPVODBL-UHFFFAOYSA-N
XLogP2.29
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.29
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

2-chloro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarboximidamide
CID 102724449
4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 113277368
4-[(4-chloro-3-fluorophenoxy)methyl]-1-methylpyrazole
CID 82704701
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
CID 102724258
2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 102724414
1-[2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 113232754
2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 62125617
2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide
CID 102724145
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid
CID 83140753

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide (CID 102724273) is 2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide is Cn1cc(COc2ccc(C(N)=S)c(Cl)c2)cn1.
What is the InChIKey of 2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The InChIKey is SWDHFYGHPVODBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-16-6-8(5-15-16)7-17-9-2-3-10(12(14)18)11(13)4-9/h2-6H,7H2,1H3,(H2,14,18).
What are the key properties of 2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide has a molecular weight of 281.77 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 102724273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).