1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide

C12H15N3O2S2 — CID 23191708

IUPAC1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
SMILESCC(=O)Nc1n[nH]c(=S)s1.COc1ccc(C)cc1
InChIInChI=1S/C8H10O.C4H5N3OS2/c1-7-3-5-8(9-2)6-4-7;1-2(8)5-3-6-7-4(9)10-3/h3-6H,1-2H3;1H3,(H,7,9)(H,5,6,8)
InChIKeyVRNXZRXDGQJJGY-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.16
Rot. Bonds2

About 1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide

1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide (PubChem CID 23191708) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide.

Molecular Properties

Compound Name1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
PubChem CID23191708
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
SMILESCC(=O)Nc1n[nH]c(=S)s1.COc1ccc(C)cc1
InChIInChI=1S/C8H10O.C4H5N3OS2/c1-7-3-5-8(9-2)6-4-7;1-2(8)5-3-6-7-4(9)10-3/h3-6H,1-2H3;1H3,(H,7,9)(H,5,6,8)
InChIKeyVRNXZRXDGQJJGY-UHFFFAOYSA-N
XLogP3.16
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.16
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

2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
CID 71312787
2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide
CID 3704626
N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 5051635
5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione
CID 20652932
N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
CID 4751149
1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 676689
N-[5-[2-(4-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71946087
1-(113C)methoxy-4-methylbenzene
CID 166176950
ethane;1-methoxy-4-(4-methylphenoxy)benzene;sulfur monoxide
CID 91209459
5-(2,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2731412
5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate
CID 23191712
N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71681556

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
The IUPAC name of 1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide (CID 23191708) is 1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide.
What is the SMILES notation for 1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
The canonical SMILES for 1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide is CC(=O)Nc1n[nH]c(=S)s1.COc1ccc(C)cc1.
What is the InChIKey of 1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
The InChIKey is VRNXZRXDGQJJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C4H5N3OS2/c1-7-3-5-8(9-2)6-4-7;1-2(8)5-3-6-7-4(9)10-3/h3-6H,1-2H3;1H3,(H,7,9)(H,5,6,8).
What are the key properties of 1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide has a molecular weight of 297.41 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide is sourced from PubChem (CID 23191708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).