N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C15H15N3S3 — CID 25158089

IUPACN-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESC=CCNC(=S)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C15H15N3S3/c1-2-7-16-15(19)18-12(14-6-4-9-21-14)10-11(17-18)13-5-3-8-20-13/h2-6,8-9,12H,1,7,10H2,(H,16,19)
InChIKeyAKTJQTBLWYONRN-UHFFFAOYSA-N
MW333.51 g/mol
LogP4.02
Rot. Bonds4

About N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 25158089) has the molecular formula C15H15N3S3 and a molecular weight of 333.51 g/mol. Its IUPAC name is N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID25158089
Molecular FormulaC15H15N3S3
Molecular Weight333.51 g/mol
Exact Mass333.04
IUPAC NameN-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESC=CCNC(=S)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C15H15N3S3/c1-2-7-16-15(19)18-12(14-6-4-9-21-14)10-11(17-18)13-5-3-8-20-13/h2-6,8-9,12H,1,7,10H2,(H,16,19)
InChIKeyAKTJQTBLWYONRN-UHFFFAOYSA-N
XLogP4.02
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide 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-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519297
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036047
4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 78818659
3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide
CID 70677294
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 41099323
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3748579
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxyphenyl)sulfanylethanone
CID 55837279
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 16524127

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 25158089) is N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is C=CCNC(=S)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is AKTJQTBLWYONRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S3/c1-2-7-16-15(19)18-12(14-6-4-9-21-14)10-11(17-18)13-5-3-8-20-13/h2-6,8-9,12H,1,7,10H2,(H,16,19).
What are the key properties of N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 333.51 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 25158089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).