N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid

C8H12N2O2S2 — CID 162251882

IUPACN-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCNC=S.Cc1ncc(C(=O)O)s1
InChIInChI=1S/C5H5NO2S.C3H7NS/c1-3-6-2-4(9-3)5(7)8;1-2-4-3-5/h2H,1H3,(H,7,8);3H,2H2,1H3,(H,4,5)
InChIKeyZYCFAPBJUGCRQR-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.70
Rot. Bonds3

About N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid

N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 162251882) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound NameN-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID162251882
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC NameN-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCNC=S.Cc1ncc(C(=O)O)s1
InChIInChI=1S/C5H5NO2S.C3H7NS/c1-3-6-2-4(9-3)5(7)8;1-2-4-3-5/h2H,1H3,(H,7,8);3H,2H2,1H3,(H,4,5)
InChIKeyZYCFAPBJUGCRQR-UHFFFAOYSA-N
XLogP1.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid (CID 162251882) is N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid is CCNC=S.Cc1ncc(C(=O)O)s1.
What is the InChIKey of N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZYCFAPBJUGCRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S.C3H7NS/c1-3-6-2-4(9-3)5(7)8;1-2-4-3-5/h2H,1H3,(H,7,8);3H,2H2,1H3,(H,4,5).
What are the key properties of N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid?
N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 232.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylmethanethioamide;2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162251882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).