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

C9H11N3OS2 — CID 14962264

IUPACN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(CN=C=S)cs1
InChIInChI=1S/C9H11N3OS2/c1-6(2)8(13)12-9-11-7(4-15-9)3-10-5-14/h4,6H,3H2,1-2H3,(H,11,12,13)
InChIKeyJREPXVDFXAXHBT-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.34
Rot. Bonds4

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

N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 14962264) has the molecular formula C9H11N3OS2 and a molecular weight of 241.34 g/mol. Its IUPAC name is N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID14962264
Molecular FormulaC9H11N3OS2
Molecular Weight241.34 g/mol
Exact Mass241.03
IUPAC NameN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(CN=C=S)cs1
InChIInChI=1S/C9H11N3OS2/c1-6(2)8(13)12-9-11-7(4-15-9)3-10-5-14/h4,6H,3H2,1-2H3,(H,11,12,13)
InChIKeyJREPXVDFXAXHBT-UHFFFAOYSA-N
XLogP2.34
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
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-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide (CID 14962264) is N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(CN=C=S)cs1.
What is the InChIKey of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is JREPXVDFXAXHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS2/c1-6(2)8(13)12-9-11-7(4-15-9)3-10-5-14/h4,6H,3H2,1-2H3,(H,11,12,13).
What are the key properties of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 241.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 14962264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).