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

C14H15Cl2N3OS3 — CID 3473982

IUPACN-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1
InChIInChI=1S/C14H15Cl2N3OS3/c1-3-8(2)17-12(20)7-22-13-18-19(14(21)23-13)9-4-5-10(15)11(16)6-9/h4-6,8H,3,7H2,1-2H3,(H,17,20)
InChIKeyDZRZBTRELCQSQK-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.98
Rot. Bonds6

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

N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3473982) has the molecular formula C14H15Cl2N3OS3 and a molecular weight of 408.40 g/mol. Its IUPAC name is N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID3473982
Molecular FormulaC14H15Cl2N3OS3
Molecular Weight408.40 g/mol
Exact Mass406.98
IUPAC NameN-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1
InChIInChI=1S/C14H15Cl2N3OS3/c1-3-8(2)17-12(20)7-22-13-18-19(14(21)23-13)9-4-5-10(15)11(16)6-9/h4-6,8H,3,7H2,1-2H3,(H,17,20)
InChIKeyDZRZBTRELCQSQK-UHFFFAOYSA-N
XLogP4.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3483851
2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 3920121
2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4667128
N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5020707
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3945196
2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 3631766
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4045098
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 4002327
N-[(1R)-1-cyclopropylethyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9075607
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 43026103
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2525801
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994176

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3473982) is N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCC(C)NC(=O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1.
What is the InChIKey of N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is DZRZBTRELCQSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS3/c1-3-8(2)17-12(20)7-22-13-18-19(14(21)23-13)9-4-5-10(15)11(16)6-9/h4-6,8H,3,7H2,1-2H3,(H,17,20).
What are the key properties of N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 408.40 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3473982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).