N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide

C9H11N3OS2 — CID 2081015

IUPACN-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
SMILESCCN(C(C)=O)c1nc(CN=C=S)cs1
InChIInChI=1S/C9H11N3OS2/c1-3-12(7(2)13)9-11-8(5-15-9)4-10-6-14/h5H,3-4H2,1-2H3
InChIKeyHEUJMDFETFTSJN-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.12
Rot. Bonds4

About N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide

N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 2081015) has the molecular formula C9H11N3OS2 and a molecular weight of 241.34 g/mol. Its IUPAC name is N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID2081015
Molecular FormulaC9H11N3OS2
Molecular Weight241.34 g/mol
Exact Mass241.03
IUPAC NameN-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
SMILESCCN(C(C)=O)c1nc(CN=C=S)cs1
InChIInChI=1S/C9H11N3OS2/c1-3-12(7(2)13)9-11-8(5-15-9)4-10-6-14/h5H,3-4H2,1-2H3
InChIKeyHEUJMDFETFTSJN-UHFFFAOYSA-N
XLogP2.12
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide (CID 2081015) is N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide is CCN(C(C)=O)c1nc(CN=C=S)cs1.
What is the InChIKey of N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is HEUJMDFETFTSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS2/c1-3-12(7(2)13)9-11-8(5-15-9)4-10-6-14/h5H,3-4H2,1-2H3.
What are the key properties of N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 241.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2081015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).