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

C11H12N4S3 — CID 113298641

IUPAC4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)cc1Sc1nnc(SC)s1
InChIInChI=1S/C11H12N4S3/c1-6-3-4-7(9(12)13)8(5-6)17-11-15-14-10(16-2)18-11/h3-5H,1-2H3,(H3,12,13)
InChIKeyWBJXPBYNFULBKP-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.00
Rot. Bonds4

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

4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide (PubChem CID 113298641) has the molecular formula C11H12N4S3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
PubChem CID113298641
Molecular FormulaC11H12N4S3
Molecular Weight296.45 g/mol
Exact Mass296.02
IUPAC Name4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)cc1Sc1nnc(SC)s1
InChIInChI=1S/C11H12N4S3/c1-6-3-4-7(9(12)13)8(5-6)17-11-15-14-10(16-2)18-11/h3-5H,1-2H3,(H3,12,13)
InChIKeyWBJXPBYNFULBKP-UHFFFAOYSA-N
XLogP3.00
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-pyrimidin-2-ylsulfanylbenzenecarboximidamide
CID 62306812
4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
CID 65043483
5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382763
4-chloro-2-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 63093373
2-(2-fluorophenyl)sulfanyl-4-methylbenzenecarboximidamide
CID 62306806
2-tert-butylsulfanyl-4-methylbenzenecarboximidamide
CID 62306992
3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
CID 115383047
4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
CID 62701448
2-(1H-benzimidazol-2-ylsulfanyl)-4-methylbenzenecarboximidamide
CID 62308177
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboximidamide
CID 113298644
2-(3-methoxyphenyl)sulfanyl-4-methylbenzenecarboximidamide
CID 62306987
4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide
CID 107750181

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide (CID 113298641) is 4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C)cc1Sc1nnc(SC)s1.
What is the InChIKey of 4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is WBJXPBYNFULBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S3/c1-6-3-4-7(9(12)13)8(5-6)17-11-15-14-10(16-2)18-11/h3-5H,1-2H3,(H3,12,13).
What are the key properties of 4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide?
4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 296.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 113298641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).