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

C15H15N3OS2 — CID 3573791

IUPACN-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccccc1N(C(C)=O)c1nc(CN=C=S)cs1
InChIInChI=1S/C15H15N3OS2/c1-3-12-6-4-5-7-14(12)18(11(2)19)15-17-13(9-21-15)8-16-10-20/h4-7,9H,3,8H2,1-2H3
InChIKeyCGBJJLHAVPJANM-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.99
Rot. Bonds5

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

N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 3573791) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID3573791
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC NameN-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccccc1N(C(C)=O)c1nc(CN=C=S)cs1
InChIInChI=1S/C15H15N3OS2/c1-3-12-6-4-5-7-14(12)18(11(2)19)15-17-13(9-21-15)8-16-10-20/h4-7,9H,3,8H2,1-2H3
InChIKeyCGBJJLHAVPJANM-UHFFFAOYSA-N
XLogP3.99
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.99
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-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide (CID 3573791) is N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide is CCc1ccccc1N(C(C)=O)c1nc(CN=C=S)cs1.
What is the InChIKey of N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is CGBJJLHAVPJANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c1-3-12-6-4-5-7-14(12)18(11(2)19)15-17-13(9-21-15)8-16-10-20/h4-7,9H,3,8H2,1-2H3.
What are the key properties of N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 317.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3573791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).