N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide

C13H13ClN4OS2 — CID 6035573

IUPACN'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nnc(SCC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C13H13ClN4OS2/c1-18(2)8-15-12-16-17-13(21-12)20-7-11(19)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3/b15-8+
InChIKeyVUIHBQXFTGTDHI-OVCLIPMQSA-N
MW340.86 g/mol
LogP3.39
Rot. Bonds6

About N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide

N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 6035573) has the molecular formula C13H13ClN4OS2 and a molecular weight of 340.86 g/mol. Its IUPAC name is N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
PubChem CID6035573
Molecular FormulaC13H13ClN4OS2
Molecular Weight340.86 g/mol
Exact Mass340.02
IUPAC NameN'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nnc(SCC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C13H13ClN4OS2/c1-18(2)8-15-12-16-17-13(21-12)20-7-11(19)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3/b15-8+
InChIKeyVUIHBQXFTGTDHI-OVCLIPMQSA-N
XLogP3.39
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.39
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide (CID 6035573) is N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nnc(SCC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is VUIHBQXFTGTDHI-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13ClN4OS2/c1-18(2)8-15-12-16-17-13(21-12)20-7-11(19)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3/b15-8+.
What are the key properties of N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 340.86 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 6035573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).