4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide

C11H12N4OS3 — CID 115382787

IUPAC4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide
SMILESCNC(=O)c1ccc(N)cc1Sc1nnc(SC)s1
InChIInChI=1S/C11H12N4OS3/c1-13-9(16)7-4-3-6(12)5-8(7)18-11-15-14-10(17-2)19-11/h3-5H,12H2,1-2H3,(H,13,16)
InChIKeyDNKRIHYXMJMJNK-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.35
Rot. Bonds4

About 4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide

4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide (PubChem CID 115382787) has the molecular formula C11H12N4OS3 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide
PubChem CID115382787
Molecular FormulaC11H12N4OS3
Molecular Weight312.45 g/mol
Exact Mass312.02
IUPAC Name4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide
SMILESCNC(=O)c1ccc(N)cc1Sc1nnc(SC)s1
InChIInChI=1S/C11H12N4OS3/c1-13-9(16)7-4-3-6(12)5-8(7)18-11-15-14-10(17-2)19-11/h3-5H,12H2,1-2H3,(H,13,16)
InChIKeyDNKRIHYXMJMJNK-UHFFFAOYSA-N
XLogP2.35
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382743
4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
CID 113298641
1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone
CID 115280290
4-amino-N-methyl-2-(3-methylbutylsulfanyl)benzamide
CID 107748130
5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382763
4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
CID 62701448
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 115383761
4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide
CID 106155092
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 115382955
4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide
CID 113476993
5-amino-2-(ethylamino)-N-methylbenzamide
CID 100637917
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
CID 113298615

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide?
The IUPAC name of 4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide (CID 115382787) is 4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide.
What is the SMILES notation for 4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide?
The canonical SMILES for 4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide is CNC(=O)c1ccc(N)cc1Sc1nnc(SC)s1.
What is the InChIKey of 4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide?
The InChIKey is DNKRIHYXMJMJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS3/c1-13-9(16)7-4-3-6(12)5-8(7)18-11-15-14-10(17-2)19-11/h3-5H,12H2,1-2H3,(H,13,16).
What are the key properties of 4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide?
4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide has a molecular weight of 312.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide is sourced from PubChem (CID 115382787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).