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

C11H11ClN4OS2 — CID 126801216

IUPAC3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide
SMILESCSc1nnc(CON=C(N)c2cccc(Cl)c2)s1
InChIInChI=1S/C11H11ClN4OS2/c1-18-11-15-14-9(19-11)6-17-16-10(13)7-3-2-4-8(12)5-7/h2-5H,6H2,1H3,(H2,13,16)
InChIKeyQKVMCZFQFCXNKP-UHFFFAOYSA-N
MW314.82 g/mol
LogP2.75
Rot. Bonds5

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

3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide (PubChem CID 126801216) has the molecular formula C11H11ClN4OS2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide
PubChem CID126801216
Molecular FormulaC11H11ClN4OS2
Molecular Weight314.82 g/mol
Exact Mass314.01
IUPAC Name3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide
SMILESCSc1nnc(CON=C(N)c2cccc(Cl)c2)s1
InChIInChI=1S/C11H11ClN4OS2/c1-18-11-15-14-9(19-11)6-17-16-10(13)7-3-2-4-8(12)5-7/h2-5H,6H2,1H3,(H2,13,16)
InChIKeyQKVMCZFQFCXNKP-UHFFFAOYSA-N
XLogP2.75
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzenecarboximidamide
CID 52527081
1-(3-chlorophenyl)-N-[(5-chlorothiophen-2-yl)methoxy]ethanimine
CID 141141529
2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(3-fluorophenyl)acetamide
CID 51228433
N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide
CID 55411914
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 4035990
2-chloro-5-[(3-chlorophenyl)methoxymethyl]-1,3,4-thiadiazole
CID 80607272
2-[(Z)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(2-methylsulfanylphenyl)propanamide
CID 134042793
[[amino-(3-chlorophenyl)methylidene]amino] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 2741967
2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide
CID 78841430
2-[(E)-[amino(thiophen-3-yl)methylidene]amino]oxy-N-(3-chlorophenyl)acetamide
CID 51228642
(E)-1-(3-chlorophenyl)-N-[(4-chlorophenyl)methoxy]propan-1-imine
CID 89317369
3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3357173

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide (CID 126801216) is 3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide is CSc1nnc(CON=C(N)c2cccc(Cl)c2)s1.
What is the InChIKey of 3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide?
The InChIKey is QKVMCZFQFCXNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS2/c1-18-11-15-14-9(19-11)6-17-16-10(13)7-3-2-4-8(12)5-7/h2-5H,6H2,1H3,(H2,13,16).
What are the key properties of 3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide?
3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide has a molecular weight of 314.82 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide is sourced from PubChem (CID 126801216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).