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

C13H11N3OS2 — CID 14962276

IUPACN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(CN=C=S)cs2)cc1
InChIInChI=1S/C13H11N3OS2/c1-9-2-4-10(5-3-9)12(17)16-13-15-11(7-19-13)6-14-8-18/h2-5,7H,6H2,1H3,(H,15,16,17)
InChIKeyNUIYUFXMXCJMII-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.31
Rot. Bonds4

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

N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide (PubChem CID 14962276) has the molecular formula C13H11N3OS2 and a molecular weight of 289.39 g/mol. Its IUPAC name is N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
PubChem CID14962276
Molecular FormulaC13H11N3OS2
Molecular Weight289.39 g/mol
Exact Mass289.03
IUPAC NameN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(CN=C=S)cs2)cc1
InChIInChI=1S/C13H11N3OS2/c1-9-2-4-10(5-3-9)12(17)16-13-15-11(7-19-13)6-14-8-18/h2-5,7H,6H2,1H3,(H,15,16,17)
InChIKeyNUIYUFXMXCJMII-UHFFFAOYSA-N
XLogP3.31
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.31
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]-4-methylbenzamide?
The IUPAC name of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide (CID 14962276) is N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc(CN=C=S)cs2)cc1.
What is the InChIKey of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide?
The InChIKey is NUIYUFXMXCJMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c1-9-2-4-10(5-3-9)12(17)16-13-15-11(7-19-13)6-14-8-18/h2-5,7H,6H2,1H3,(H,15,16,17).
What are the key properties of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide?
N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methylbenzamide has a molecular weight of 289.39 g/mol, XLogP of 3.31, 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]-4-methylbenzamide is sourced from PubChem (CID 14962276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).