1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea

C17H20FN5O2S2 — CID 9144023

IUPAC1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\NC(=S)Nc1ccccc1F
InChIInChI=1S/C17H20FN5O2S2/c1-11-14(12(2)23(22-11)13-7-8-27(24,25)10-13)9-19-21-17(26)20-16-6-4-3-5-15(16)18/h3-6,9,13H,7-8,10H2,1-2H3,(H2,20,21,26)/b19-9-/t13-/m1/s1
InChIKeyURSNJMGGWDYVOI-JFPGXGMNSA-N
MW409.51 g/mol
LogP2.32
Rot. Bonds4

About 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea

1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea (PubChem CID 9144023) has the molecular formula C17H20FN5O2S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
PubChem CID9144023
Molecular FormulaC17H20FN5O2S2
Molecular Weight409.51 g/mol
Exact Mass409.10
IUPAC Name1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\NC(=S)Nc1ccccc1F
InChIInChI=1S/C17H20FN5O2S2/c1-11-14(12(2)23(22-11)13-7-8-27(24,25)10-13)9-19-21-17(26)20-16-6-4-3-5-15(16)18/h3-6,9,13H,7-8,10H2,1-2H3,(H2,20,21,26)/b19-9-/t13-/m1/s1
InChIKeyURSNJMGGWDYVOI-JFPGXGMNSA-N
XLogP2.32
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.32
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'}

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Related Compounds

1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 9145799
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9146022
N-[(E)-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(trifluoromethyl)aniline
CID 55364171
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 9153502
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
4-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9142909
1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-pentylthiourea
CID 9155115
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 51599562
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879
N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9352742
3-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9148640

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea (CID 9144023) is 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\NC(=S)Nc1ccccc1F.
What is the InChIKey of 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea?
The InChIKey is URSNJMGGWDYVOI-JFPGXGMNSA-N. The full InChI is InChI=1S/C17H20FN5O2S2/c1-11-14(12(2)23(22-11)13-7-8-27(24,25)10-13)9-19-21-17(26)20-16-6-4-3-5-15(16)18/h3-6,9,13H,7-8,10H2,1-2H3,(H2,20,21,26)/b19-9-/t13-/m1/s1.
What are the key properties of 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea?
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea has a molecular weight of 409.51 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 9144023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).