S-methyl 5-amino-1-ethylpyrazole-3-carbothioate

C7H11N3OS — CID 117215487

IUPACS-methyl 5-amino-1-ethylpyrazole-3-carbothioate
SMILESCCn1nc(C(=O)SC)cc1N
InChIInChI=1S/C7H11N3OS/c1-3-10-6(8)4-5(9-10)7(11)12-2/h4H,3,8H2,1-2H3
InChIKeyXZNNSVDIFXENIQ-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.99
Rot. Bonds2

About S-methyl 5-amino-1-ethylpyrazole-3-carbothioate

S-methyl 5-amino-1-ethylpyrazole-3-carbothioate (PubChem CID 117215487) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is S-methyl 5-amino-1-ethylpyrazole-3-carbothioate.

Molecular Properties

Compound NameS-methyl 5-amino-1-ethylpyrazole-3-carbothioate
PubChem CID117215487
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC NameS-methyl 5-amino-1-ethylpyrazole-3-carbothioate
SMILESCCn1nc(C(=O)SC)cc1N
InChIInChI=1S/C7H11N3OS/c1-3-10-6(8)4-5(9-10)7(11)12-2/h4H,3,8H2,1-2H3
InChIKeyXZNNSVDIFXENIQ-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

(5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone
CID 117215438
(5-amino-1-ethylpyrazol-3-yl)-pyrazol-1-ylmethanone
CID 122171463
5-amino-N-cyclopentyl-1-ethylpyrazole-3-carboxamide
CID 117215420
S-methyl 4-amino-1-ethylpyrazole-5-carbothioate
CID 117219174
(5-amino-1-ethylpyrazol-3-yl)-(2-methylpiperidin-1-yl)methanone
CID 122171469
5-amino-1-ethyl-N-(3-methylphenyl)pyrazole-3-carboxamide
CID 122171449
(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate
CID 117215464
1-ethyl-3-nitropyrazol-5-amine
CID 146680468
5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid
CID 10060324
5-amino-1-[2-(dimethylamino)ethyl]pyrazole-3-carboxylic acid
CID 82589265
1-ethyl-3-(trifluoromethyl)pyrazol-5-amine
CID 19623304
3-[2-(5-amino-1-ethylpyrazol-3-yl)propan-2-yl]-1-ethylpyrazol-5-amine;dihydrochloride
CID 102565475

Frequently Asked Questions

What is the IUPAC name of S-methyl 5-amino-1-ethylpyrazole-3-carbothioate?
The IUPAC name of S-methyl 5-amino-1-ethylpyrazole-3-carbothioate (CID 117215487) is S-methyl 5-amino-1-ethylpyrazole-3-carbothioate.
What is the SMILES notation for S-methyl 5-amino-1-ethylpyrazole-3-carbothioate?
The canonical SMILES for S-methyl 5-amino-1-ethylpyrazole-3-carbothioate is CCn1nc(C(=O)SC)cc1N.
What is the InChIKey of S-methyl 5-amino-1-ethylpyrazole-3-carbothioate?
The InChIKey is XZNNSVDIFXENIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-3-10-6(8)4-5(9-10)7(11)12-2/h4H,3,8H2,1-2H3.
What are the key properties of S-methyl 5-amino-1-ethylpyrazole-3-carbothioate?
S-methyl 5-amino-1-ethylpyrazole-3-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 5-amino-1-ethylpyrazole-3-carbothioate is sourced from PubChem (CID 117215487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).