1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea

C18H19N5OS2 — CID 6047259

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1cccs1
InChIInChI=1S/C18H19N5OS2/c1-12(15-10-7-11-26-15)20-21-18(25)19-16-13(2)22(3)23(17(16)24)14-8-5-4-6-9-14/h4-11H,1-3H3,(H2,19,21,25)/b20-12-
InChIKeyYAVYGXDWZVJOPG-NDENLUEZSA-N
MW385.52 g/mol
LogP3.26
Rot. Bonds4

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea (PubChem CID 6047259) has the molecular formula C18H19N5OS2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
PubChem CID6047259
Molecular FormulaC18H19N5OS2
Molecular Weight385.52 g/mol
Exact Mass385.10
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1cccs1
InChIInChI=1S/C18H19N5OS2/c1-12(15-10-7-11-26-15)20-21-18(25)19-16-13(2)22(3)23(17(16)24)14-8-5-4-6-9-14/h4-11H,1-3H3,(H2,19,21,25)/b20-12-
InChIKeyYAVYGXDWZVJOPG-NDENLUEZSA-N
XLogP3.26
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea 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

ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate
CID 6220319
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 5451516
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 1180673
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
CID 6870089
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
CID 1341532
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2363127
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate
CID 5220025
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea
CID 23796444
1-(3,5-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 19687077
1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23912233
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate
CID 9053017

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea (CID 6047259) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea is C/C(=N/NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1cccs1.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea?
The InChIKey is YAVYGXDWZVJOPG-NDENLUEZSA-N. The full InChI is InChI=1S/C18H19N5OS2/c1-12(15-10-7-11-26-15)20-21-18(25)19-16-13(2)22(3)23(17(16)24)14-8-5-4-6-9-14/h4-11H,1-3H3,(H2,19,21,25)/b20-12-.
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea has a molecular weight of 385.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea is sourced from PubChem (CID 6047259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).