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

C10H13N3OS2 — CID 14962265

IUPACN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(CN=C=S)cs1
InChIInChI=1S/C10H13N3OS2/c1-10(2,3)8(14)13-9-12-7(5-16-9)4-11-6-15/h5H,4H2,1-3H3,(H,12,13,14)
InChIKeyGLHZCEGLWKPZLY-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.73
Rot. Bonds3

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

N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 14962265) has the molecular formula C10H13N3OS2 and a molecular weight of 255.37 g/mol. Its IUPAC name is N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID14962265
Molecular FormulaC10H13N3OS2
Molecular Weight255.37 g/mol
Exact Mass255.05
IUPAC NameN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(CN=C=S)cs1
InChIInChI=1S/C10H13N3OS2/c1-10(2,3)8(14)13-9-12-7(5-16-9)4-11-6-15/h5H,4H2,1-3H3,(H,12,13,14)
InChIKeyGLHZCEGLWKPZLY-UHFFFAOYSA-N
XLogP2.73
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.73
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]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide (CID 14962265) is N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nc(CN=C=S)cs1.
What is the InChIKey of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is GLHZCEGLWKPZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS2/c1-10(2,3)8(14)13-9-12-7(5-16-9)4-11-6-15/h5H,4H2,1-3H3,(H,12,13,14).
What are the key properties of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 255.37 g/mol, XLogP of 2.73, 3 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 14962265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).