ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate

C13H13ClN4O2S — CID 13465953

IUPACethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1-c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN4O2S/c1-2-20-13(19)17-12(21)16-11-10(7-15-18-11)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H3,15,16,17,18,19,21)
InChIKeyBRGJXBRWRLZSPX-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.17
Rot. Bonds3

About ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate

ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate (PubChem CID 13465953) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
PubChem CID13465953
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Nameethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1-c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN4O2S/c1-2-20-13(19)17-12(21)16-11-10(7-15-18-11)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H3,15,16,17,18,19,21)
InChIKeyBRGJXBRWRLZSPX-UHFFFAOYSA-N
XLogP3.17
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate (CID 13465953) is ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1[nH]ncc1-c1cccc(Cl)c1.
What is the InChIKey of ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The InChIKey is BRGJXBRWRLZSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-2-20-13(19)17-12(21)16-11-10(7-15-18-11)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H3,15,16,17,18,19,21).
What are the key properties of ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate has a molecular weight of 324.79 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(3-chlorophenyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate is sourced from PubChem (CID 13465953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).