S-methyl 4-amino-1-ethylpyrazole-5-carbothioate

C7H11N3OS — CID 117219174

IUPACS-methyl 4-amino-1-ethylpyrazole-5-carbothioate
SMILESCCn1ncc(N)c1C(=O)SC
InChIInChI=1S/C7H11N3OS/c1-3-10-6(7(11)12-2)5(8)4-9-10/h4H,3,8H2,1-2H3
InChIKeyRRVAXOFWWKMEMP-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.99
Rot. Bonds2

About S-methyl 4-amino-1-ethylpyrazole-5-carbothioate

S-methyl 4-amino-1-ethylpyrazole-5-carbothioate (PubChem CID 117219174) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is S-methyl 4-amino-1-ethylpyrazole-5-carbothioate.

Molecular Properties

Compound NameS-methyl 4-amino-1-ethylpyrazole-5-carbothioate
PubChem CID117219174
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC NameS-methyl 4-amino-1-ethylpyrazole-5-carbothioate
SMILESCCn1ncc(N)c1C(=O)SC
InChIInChI=1S/C7H11N3OS/c1-3-10-6(7(11)12-2)5(8)4-9-10/h4H,3,8H2,1-2H3
InChIKeyRRVAXOFWWKMEMP-UHFFFAOYSA-N
XLogP0.99
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-ethyl-N-(3-methylsulfanylpropyl)pyrazole-5-carboxamide
CID 65359115
4-amino-1-ethyl-N-pyridin-4-ylpyrazole-5-carboxamide
CID 65357225
4-amino-N-(4-chlorophenyl)-1-ethylpyrazole-5-carboxamide
CID 65357708
4-amino-N-cyclopropyl-1-ethylpyrazole-5-carboxamide
CID 65356982
N-(4-acetylphenyl)-4-amino-1-ethylpyrazole-5-carboxamide
CID 65357059
4-amino-1-ethyl-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 65356980
3,3-dimethylbutyl 4-amino-1-ethylpyrazole-5-carboxylate
CID 66227122
4-amino-N-cyclopropyl-N,1-diethylpyrazole-5-carboxamide
CID 65357045
4-amino-N,1-diethyl-N-(1-methoxypropan-2-yl)pyrazole-5-carboxamide
CID 65357016
4-amino-N-(4-cyanophenyl)-1-ethylpyrazole-5-carboxamide
CID 65357180
(4-amino-1-ethylpyrazol-5-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 65359057
4-amino-1-ethyl-N-methyl-N-(3-methylbutyl)pyrazole-5-carboxamide
CID 65357697

Frequently Asked Questions

What is the IUPAC name of S-methyl 4-amino-1-ethylpyrazole-5-carbothioate?
The IUPAC name of S-methyl 4-amino-1-ethylpyrazole-5-carbothioate (CID 117219174) is S-methyl 4-amino-1-ethylpyrazole-5-carbothioate.
What is the SMILES notation for S-methyl 4-amino-1-ethylpyrazole-5-carbothioate?
The canonical SMILES for S-methyl 4-amino-1-ethylpyrazole-5-carbothioate is CCn1ncc(N)c1C(=O)SC.
What is the InChIKey of S-methyl 4-amino-1-ethylpyrazole-5-carbothioate?
The InChIKey is RRVAXOFWWKMEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-3-10-6(7(11)12-2)5(8)4-9-10/h4H,3,8H2,1-2H3.
What are the key properties of S-methyl 4-amino-1-ethylpyrazole-5-carbothioate?
S-methyl 4-amino-1-ethylpyrazole-5-carbothioate has a molecular weight of 185.25 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-amino-1-ethylpyrazole-5-carbothioate is sourced from PubChem (CID 117219174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).