1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea

C12H12Cl2N4OS — CID 19445621

IUPAC1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCn1cc(NC(=S)Nc2cc(Cl)ccc2Cl)cn1
InChIInChI=1S/C12H12Cl2N4OS/c1-19-7-18-6-9(5-15-18)16-12(20)17-11-4-8(13)2-3-10(11)14/h2-6H,7H2,1H3,(H2,16,17,20)
InChIKeyDUDZGXMYGDPDBF-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.60
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea

1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445621) has the molecular formula C12H12Cl2N4OS and a molecular weight of 331.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445621
Molecular FormulaC12H12Cl2N4OS
Molecular Weight331.23 g/mol
Exact Mass330.01
IUPAC Name1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCn1cc(NC(=S)Nc2cc(Cl)ccc2Cl)cn1
InChIInChI=1S/C12H12Cl2N4OS/c1-19-7-18-6-9(5-15-18)16-12(20)17-11-4-8(13)2-3-10(11)14/h2-6H,7H2,1H3,(H2,16,17,20)
InChIKeyDUDZGXMYGDPDBF-UHFFFAOYSA-N
XLogP3.60
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea 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

methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344649
1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445884
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445925
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445654
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19445501
4-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411114
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19445499
1-(2,5-dichlorophenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 110911174
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19445585
2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide
CID 19410939

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea (CID 19445621) is 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea is COCn1cc(NC(=S)Nc2cc(Cl)ccc2Cl)cn1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is DUDZGXMYGDPDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4OS/c1-19-7-18-6-9(5-15-18)16-12(20)17-11-4-8(13)2-3-10(11)14/h2-6H,7H2,1H3,(H2,16,17,20).
What are the key properties of 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 331.23 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).