methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate

C12H13N3O2S — CID 665590

IUPACmethyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C12H13N3O2S/c1-17-12(16)13-11-15-14-10(18-11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15,16)
InChIKeyVGWYFZATBRXEMW-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.50
Rot. Bonds4

About methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate

methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 665590) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID665590
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namemethyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C12H13N3O2S/c1-17-12(16)13-11-15-14-10(18-11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15,16)
InChIKeyVGWYFZATBRXEMW-UHFFFAOYSA-N
XLogP2.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate (CID 665590) is methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate is COC(=O)Nc1nnc(CCc2ccccc2)s1.
What is the InChIKey of methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is VGWYFZATBRXEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-17-12(16)13-11-15-14-10(18-11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15,16).
What are the key properties of methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate?
methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 263.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 665590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).