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

C12H12ClN3OS — CID 113277368

IUPAC4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
SMILESCn1cc(COc2cc(Cl)ccc2C(N)=S)cn1
InChIInChI=1S/C12H12ClN3OS/c1-16-6-8(5-15-16)7-17-11-4-9(13)2-3-10(11)12(14)18/h2-6H,7H2,1H3,(H2,14,18)
InChIKeyKETXWUFPDNMJHU-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.29
Rot. Bonds4

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

4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide (PubChem CID 113277368) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
PubChem CID113277368
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
SMILESCn1cc(COc2cc(Cl)ccc2C(N)=S)cn1
InChIInChI=1S/C12H12ClN3OS/c1-16-6-8(5-15-16)7-17-11-4-9(13)2-3-10(11)12(14)18/h2-6H,7H2,1H3,(H2,14,18)
InChIKeyKETXWUFPDNMJHU-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 102724273
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 78932663
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 63092157
3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 62126907
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
2-chloro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarboximidamide
CID 102724449
5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 80683202
4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
CID 114323062
3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19626971
4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide
CID 114323098
4-chloro-2-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 63094363

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide (CID 113277368) is 4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide is Cn1cc(COc2cc(Cl)ccc2C(N)=S)cn1.
What is the InChIKey of 4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The InChIKey is KETXWUFPDNMJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-16-6-8(5-15-16)7-17-11-4-9(13)2-3-10(11)12(14)18/h2-6H,7H2,1H3,(H2,14,18).
What are the key properties of 4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
4-chloro-2-[(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 4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 113277368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).