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

C11H11ClN4S2 — CID 102668557

IUPAC3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2nnc(C)s2)c(Cl)c1
InChIInChI=1S/C11H11ClN4S2/c1-6-15-16-11(18-6)17-5-8-3-2-7(10(13)14)4-9(8)12/h2-4H,5H2,1H3,(H3,13,14)
InChIKeyMXZVANVUORTAMZ-UHFFFAOYSA-N
MW298.82 g/mol
LogP3.08
Rot. Bonds4

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

3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 102668557) has the molecular formula C11H11ClN4S2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID102668557
Molecular FormulaC11H11ClN4S2
Molecular Weight298.82 g/mol
Exact Mass298.01
IUPAC Name3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2nnc(C)s2)c(Cl)c1
InChIInChI=1S/C11H11ClN4S2/c1-6-15-16-11(18-6)17-5-8-3-2-7(10(13)14)4-9(8)12/h2-4H,5H2,1H3,(H3,13,14)
InChIKeyMXZVANVUORTAMZ-UHFFFAOYSA-N
XLogP3.08
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668601
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-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000760
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 102668596
3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668545
4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 79583319
6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboximidamide
CID 60875812
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
4-[(3-chlorophenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484179

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide (CID 102668557) is 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2nnc(C)s2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is MXZVANVUORTAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S2/c1-6-15-16-11(18-6)17-5-8-3-2-7(10(13)14)4-9(8)12/h2-4H,5H2,1H3,(H3,13,14).
What are the key properties of 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 298.82 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 102668557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).