N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide

C13H14N4O2S2 — CID 960876

IUPACN-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
SMILESCCc1nnc(NC(=S)NC(=O)COc2ccccc2)s1
InChIInChI=1S/C13H14N4O2S2/c1-2-11-16-17-13(21-11)15-12(20)14-10(18)8-19-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,17,18,20)
InChIKeyBDYSABHVYNCVDC-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.99
Rot. Bonds5

About N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide

N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide (PubChem CID 960876) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
PubChem CID960876
Molecular FormulaC13H14N4O2S2
Molecular Weight322.41 g/mol
Exact Mass322.06
IUPAC NameN-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
SMILESCCc1nnc(NC(=S)NC(=O)COc2ccccc2)s1
InChIInChI=1S/C13H14N4O2S2/c1-2-11-16-17-13(21-11)15-12(20)14-10(18)8-19-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,17,18,20)
InChIKeyBDYSABHVYNCVDC-UHFFFAOYSA-N
XLogP1.99
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 7920328
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-fluorobenzamide
CID 54787169
2-phenoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320789
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 51142621
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-phenoxyacetamide
CID 953658
ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 23762134
2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17311918
2-(3,5-dichlorophenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78767939
2-(4-phenylmethoxyphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9109892
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
CID 3417887

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide (CID 960876) is N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide is CCc1nnc(NC(=S)NC(=O)COc2ccccc2)s1.
What is the InChIKey of N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide?
The InChIKey is BDYSABHVYNCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-2-11-16-17-13(21-11)15-12(20)14-10(18)8-19-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,17,18,20).
What are the key properties of N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide?
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide has a molecular weight of 322.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 960876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).