N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C12H13N3OS3 — CID 971203

IUPACN-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCSc1cccc(NC(=O)CSc2nnc(C)s2)c1
InChIInChI=1S/C12H13N3OS3/c1-8-14-15-12(19-8)18-7-11(16)13-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyMWGRBEVUFSVHMX-UHFFFAOYSA-N
MW311.46 g/mol
LogP3.30
Rot. Bonds5

About N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 971203) has the molecular formula C12H13N3OS3 and a molecular weight of 311.46 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID971203
Molecular FormulaC12H13N3OS3
Molecular Weight311.46 g/mol
Exact Mass311.02
IUPAC NameN-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCSc1cccc(NC(=O)CSc2nnc(C)s2)c1
InChIInChI=1S/C12H13N3OS3/c1-8-14-15-12(19-8)18-7-11(16)13-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyMWGRBEVUFSVHMX-UHFFFAOYSA-N
XLogP3.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 971203) is N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CSc1cccc(NC(=O)CSc2nnc(C)s2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is MWGRBEVUFSVHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS3/c1-8-14-15-12(19-8)18-7-11(16)13-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,13,16).
What are the key properties of N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 311.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 971203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).