S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate

C18H17FN4O2S — CID 171806620

IUPACS-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate
SMILESC#CCSC(=O)n1nc(C2CCCO2)c(-c2ccc(F)cc2)c1/N=C\N
InChIInChI=1S/C18H17FN4O2S/c1-2-10-26-18(24)23-17(21-11-20)15(12-5-7-13(19)8-6-12)16(22-23)14-4-3-9-25-14/h1,5-8,11,14H,3-4,9-10H2,(H2,20,21)
InChIKeyRKUWMKCCEHGJJY-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.49
Rot. Bonds4

About S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate

S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate (PubChem CID 171806620) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate.

Molecular Properties

Compound NameS-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate
PubChem CID171806620
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC NameS-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate
SMILESC#CCSC(=O)n1nc(C2CCCO2)c(-c2ccc(F)cc2)c1/N=C\N
InChIInChI=1S/C18H17FN4O2S/c1-2-10-26-18(24)23-17(21-11-20)15(12-5-7-13(19)8-6-12)16(22-23)14-4-3-9-25-14/h1,5-8,11,14H,3-4,9-10H2,(H2,20,21)
InChIKeyRKUWMKCCEHGJJY-UHFFFAOYSA-N
XLogP3.49
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate 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-methylsulfanyl-7-[(1S)-1-phenylmethoxyethyl]-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806551
2-methylsulfanyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806552
8-(4-fluorophenyl)-7-morpholin-2-yl-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806576
8-(4-fluorophenyl)-2-(2-fluoroprop-2-enylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806634
8-(4-fluorophenyl)-7-(oxan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806635
8-(4-fluorophenyl)-7-(oxolan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806662
S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate
CID 171806702
8-(4-fluorophenyl)-7-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806707
2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
CID 171806714
8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806720
8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806727
2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806755

Frequently Asked Questions

What is the IUPAC name of S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate?
The IUPAC name of S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate (CID 171806620) is S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate.
What is the SMILES notation for S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate?
The canonical SMILES for S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate is C#CCSC(=O)n1nc(C2CCCO2)c(-c2ccc(F)cc2)c1/N=C\N.
What is the InChIKey of S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate?
The InChIKey is RKUWMKCCEHGJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-2-10-26-18(24)23-17(21-11-20)15(12-5-7-13(19)8-6-12)16(22-23)14-4-3-9-25-14/h1,5-8,11,14H,3-4,9-10H2,(H2,20,21).
What are the key properties of S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate?
S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate has a molecular weight of 372.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate is sourced from PubChem (CID 171806620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).