[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea

C8H13N5OS — CID 104860902

IUPAC[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea
SMILESCOc1c(C=NNC(N)=S)c(C)nn1C
InChIInChI=1S/C8H13N5OS/c1-5-6(4-10-11-8(9)15)7(14-3)13(2)12-5/h4H,1-3H3,(H3,9,11,15)
InChIKeyDBLUYOBIEBEOSK-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.10
Rot. Bonds3

About [(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea

[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 104860902) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is [(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID104860902
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea
SMILESCOc1c(C=NNC(N)=S)c(C)nn1C
InChIInChI=1S/C8H13N5OS/c1-5-6(4-10-11-8(9)15)7(14-3)13(2)12-5/h4H,1-3H3,(H3,9,11,15)
InChIKeyDBLUYOBIEBEOSK-UHFFFAOYSA-N
XLogP-0.10
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.10
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

5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
CID 63756722
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
CID 4089778
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine
CID 104860915
[(Z)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]thiourea
CID 136717021
[(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea
CID 168536010
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593
[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
CID 168536111
[(2-methoxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 50886436
2-cyclohexyl-3-(5-methoxy-1,3-dimethylpyrazol-4-yl)-N-methylprop-2-en-1-amine
CID 104860921
[(Z)-(4-methyl-1,3-thiazol-5-yl)methylideneamino]thiourea
CID 6082486

Frequently Asked Questions

What is the IUPAC name of [(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of [(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea (CID 104860902) is [(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for [(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for [(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea is COc1c(C=NNC(N)=S)c(C)nn1C.
What is the InChIKey of [(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is DBLUYOBIEBEOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c1-5-6(4-10-11-8(9)15)7(14-3)13(2)12-5/h4H,1-3H3,(H3,9,11,15).
What are the key properties of [(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 227.29 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 104860902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).