3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide

C15H12ClN3S — CID 2958244

IUPAC3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide
SMILESCn1c(C=C(C#N)C(N)=S)ccc1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3S/c1-19-13(8-11(9-17)15(18)20)5-6-14(19)10-3-2-4-12(16)7-10/h2-8H,1H3,(H2,18,20)
InChIKeyDJNXGKRYHLRYDZ-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.54
Rot. Bonds3

About 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide

3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide (PubChem CID 2958244) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide
PubChem CID2958244
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide
SMILESCn1c(C=C(C#N)C(N)=S)ccc1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3S/c1-19-13(8-11(9-17)15(18)20)5-6-14(19)10-3-2-4-12(16)7-10/h2-8H,1H3,(H2,18,20)
InChIKeyDJNXGKRYHLRYDZ-UHFFFAOYSA-N
XLogP3.54
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide 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 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide?
The IUPAC name of 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide (CID 2958244) is 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide is Cn1c(C=C(C#N)C(N)=S)ccc1-c1cccc(Cl)c1.
What is the InChIKey of 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide?
The InChIKey is DJNXGKRYHLRYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c1-19-13(8-11(9-17)15(18)20)5-6-14(19)10-3-2-4-12(16)7-10/h2-8H,1H3,(H2,18,20).
What are the key properties of 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide?
3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide has a molecular weight of 301.80 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)-1-methylpyrrol-2-yl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 2958244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).