1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea

C21H22FN5OS — CID 7934595

IUPAC1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N\NC(=S)NC(C)C
InChIInChI=1S/C21H22FN5OS/c1-14(2)24-21(29)25-23-13-19-15(3)26-27(17-7-5-4-6-8-17)20(19)28-18-11-9-16(22)10-12-18/h4-14H,1-3H3,(H2,24,25,29)/b23-13-
InChIKeyUVEXSOPUDUERAS-QRVIBDJDSA-N
MW411.51 g/mol
LogP4.32
Rot. Bonds6

About 1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea

1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea (PubChem CID 7934595) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
PubChem CID7934595
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N\NC(=S)NC(C)C
InChIInChI=1S/C21H22FN5OS/c1-14(2)24-21(29)25-23-13-19-15(3)26-27(17-7-5-4-6-8-17)20(19)28-18-11-9-16(22)10-12-18/h4-14H,1-3H3,(H2,24,25,29)/b23-13-
InChIKeyUVEXSOPUDUERAS-QRVIBDJDSA-N
XLogP4.32
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(E)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 6893267
1-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2368370
1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea
CID 2437296
N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1H-benzimidazol-2-amine
CID 6155597
(1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine
CID 6598931
3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-N-propan-2-ylpropanamide
CID 46043139
N-[(E)-[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 42993077
4-methoxy-N-[(Z)-(5-methoxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 5452451
(2R)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylamino]propan-2-ol
CID 9453079
1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine
CID 88631662
1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
CID 56971231
2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71574991

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea (CID 7934595) is 1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea is Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N\NC(=S)NC(C)C.
What is the InChIKey of 1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is UVEXSOPUDUERAS-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-14(2)24-21(29)25-23-13-19-15(3)26-27(17-7-5-4-6-8-17)20(19)28-18-11-9-16(22)10-12-18/h4-14H,1-3H3,(H2,24,25,29)/b23-13-.
What are the key properties of 1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea?
1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 411.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7934595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).