methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate

C12H10Cl2N4O2S — CID 3448551

IUPACmethyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2N4O2S/c1-20-11(19)7-5-15-18-10(7)17-12(21)16-6-2-3-8(13)9(14)4-6/h2-5H,1H3,(H3,15,16,17,18,21)
InChIKeyDDCFFLWLRNIQJS-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.31
Rot. Bonds3

About methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate

methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate (PubChem CID 3448551) has the molecular formula C12H10Cl2N4O2S and a molecular weight of 345.21 g/mol. Its IUPAC name is methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
PubChem CID3448551
Molecular FormulaC12H10Cl2N4O2S
Molecular Weight345.21 g/mol
Exact Mass343.99
IUPAC Namemethyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2N4O2S/c1-20-11(19)7-5-15-18-10(7)17-12(21)16-6-2-3-8(13)9(14)4-6/h2-5H,1H3,(H3,15,16,17,18,21)
InChIKeyDDCFFLWLRNIQJS-UHFFFAOYSA-N
XLogP3.31
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate (CID 3448551) is methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate is COC(=O)c1cn[nH]c1NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is DDCFFLWLRNIQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O2S/c1-20-11(19)7-5-15-18-10(7)17-12(21)16-6-2-3-8(13)9(14)4-6/h2-5H,1H3,(H3,15,16,17,18,21).
What are the key properties of methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 345.21 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-dichlorophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 3448551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).