3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide

C11H11ClN4S3 — CID 102668601

IUPAC3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2nnc(SC)s2)c(Cl)c1
InChIInChI=1S/C11H11ClN4S3/c1-17-10-15-16-11(19-10)18-5-7-3-2-6(9(13)14)4-8(7)12/h2-4H,5H2,1H3,(H3,13,14)
InChIKeyLRHURLWSZBREMP-UHFFFAOYSA-N
MW330.89 g/mol
LogP3.49
Rot. Bonds5

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

3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 102668601) has the molecular formula C11H11ClN4S3 and a molecular weight of 330.89 g/mol. Its IUPAC name is 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID102668601
Molecular FormulaC11H11ClN4S3
Molecular Weight330.89 g/mol
Exact Mass329.98
IUPAC Name3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2nnc(SC)s2)c(Cl)c1
InChIInChI=1S/C11H11ClN4S3/c1-17-10-15-16-11(19-10)18-5-7-3-2-6(9(13)14)4-8(7)12/h2-4H,5H2,1H3,(H3,13,14)
InChIKeyLRHURLWSZBREMP-UHFFFAOYSA-N
XLogP3.49
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.89
LogP ≤ 53.49
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

3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668557
3-chloro-4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668600
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668590
3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 102668596
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000760
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668545
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboximidamide
CID 113298644
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
CID 28556815
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
CID 115383047

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide (CID 102668601) is 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2nnc(SC)s2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is LRHURLWSZBREMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S3/c1-17-10-15-16-11(19-10)18-5-7-3-2-6(9(13)14)4-8(7)12/h2-4H,5H2,1H3,(H3,13,14).
What are the key properties of 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 330.89 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 102668601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).