N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H13Cl2N5OS2 — CID 2799848

IUPACN-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCN(C)C=Nc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C13H13Cl2N5OS2/c1-20(2)7-16-12-18-19-13(23-12)22-6-11(21)17-10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,17,21)
InChIKeyLLCMFTYOPFBLFX-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.80
Rot. Bonds6

About N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2799848) has the molecular formula C13H13Cl2N5OS2 and a molecular weight of 390.32 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2799848
Molecular FormulaC13H13Cl2N5OS2
Molecular Weight390.32 g/mol
Exact Mass388.99
IUPAC NameN-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCN(C)C=Nc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C13H13Cl2N5OS2/c1-20(2)7-16-12-18-19-13(23-12)22-6-11(21)17-10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,17,21)
InChIKeyLLCMFTYOPFBLFX-UHFFFAOYSA-N
XLogP3.80
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.80
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2799848) is N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CN(C)C=Nc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)s1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is LLCMFTYOPFBLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5OS2/c1-20(2)7-16-12-18-19-13(23-12)22-6-11(21)17-10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,17,21).
What are the key properties of N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 390.32 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[[5-(dimethylaminomethylideneamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2799848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).