4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione

C16H12N6S3 — CID 9295279

IUPAC4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
SMILESS=c1[nH][nH]c(=S)n1/N=C\c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C16H12N6S3/c23-15-18-19-16(24)22(15)17-9-11-10-21(12-5-2-1-3-6-12)20-14(11)13-7-4-8-25-13/h1-10H,(H,18,23)(H,19,24)/b17-9-
InChIKeyFMTXKJGNTPJEOH-MFOYZWKCSA-N
MW384.52 g/mol
LogP4.40
Rot. Bonds4

About 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione

4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione (PubChem CID 9295279) has the molecular formula C16H12N6S3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione.

Molecular Properties

Compound Name4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
PubChem CID9295279
Molecular FormulaC16H12N6S3
Molecular Weight384.52 g/mol
Exact Mass384.03
IUPAC Name4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
SMILESS=c1[nH][nH]c(=S)n1/N=C\c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C16H12N6S3/c23-15-18-19-16(24)22(15)17-9-11-10-21(12-5-2-1-3-6-12)20-14(11)13-7-4-8-25-13/h1-10H,(H,18,23)(H,19,24)/b17-9-
InChIKeyFMTXKJGNTPJEOH-MFOYZWKCSA-N
XLogP4.40
TPSA66.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4642501
4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295694
(1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100600195
1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
CID 56727062
4-fluoro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6180975
2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline
CID 4555305
1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2391067
2-amino-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 21370941
2-bromo-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 5151763
3-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]propanamide
CID 1283174
N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
CID 1285189
(E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile
CID 34307593

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The IUPAC name of 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione (CID 9295279) is 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione.
What is the SMILES notation for 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The canonical SMILES for 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione is S=c1[nH][nH]c(=S)n1/N=C\c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The InChIKey is FMTXKJGNTPJEOH-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H12N6S3/c23-15-18-19-16(24)22(15)17-9-11-10-21(12-5-2-1-3-6-12)20-14(11)13-7-4-8-25-13/h1-10H,(H,18,23)(H,19,24)/b17-9-.
What are the key properties of 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione has a molecular weight of 384.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione is sourced from PubChem (CID 9295279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).