2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide

C13H15N3O2S2 — CID 20778404

IUPAC2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C13H15N3O2S2/c1-3-10(18-9-6-4-5-8(2)7-9)11(17)14-12-15-16-13(19)20-12/h4-7,10H,3H2,1-2H3,(H,16,19)(H,14,15,17)
InChIKeyGSKJJUBBXZAMRD-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.31
Rot. Bonds5

About 2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide

2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide (PubChem CID 20778404) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide
PubChem CID20778404
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C13H15N3O2S2/c1-3-10(18-9-6-4-5-8(2)7-9)11(17)14-12-15-16-13(19)20-12/h4-7,10H,3H2,1-2H3,(H,16,19)(H,14,15,17)
InChIKeyGSKJJUBBXZAMRD-UHFFFAOYSA-N
XLogP3.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
CID 20778440
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
CID 20778405
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)butanamide
CID 133235523
(2S)-2-(3-methylphenoxy)-N-(4-methyl-3-pyridinyl)butanamide
CID 97319745
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 4929418
(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100503706
2-(3-methylphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189216
(2S)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579555
(2R)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579556
2-(3-methylphenoxy)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
CID 133239925
5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione
CID 55017617
2-(3-methylphenoxy)-N-naphthalen-1-ylbutanamide
CID 4928355

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide?
The IUPAC name of 2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide (CID 20778404) is 2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide is CCC(Oc1cccc(C)c1)C(=O)Nc1n[nH]c(=S)s1.
What is the InChIKey of 2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide?
The InChIKey is GSKJJUBBXZAMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-3-10(18-9-6-4-5-8(2)7-9)11(17)14-12-15-16-13(19)20-12/h4-7,10H,3H2,1-2H3,(H,16,19)(H,14,15,17).
What are the key properties of 2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide?
2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide has a molecular weight of 309.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide is sourced from PubChem (CID 20778404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).