N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C14H16ClN3OS3 — CID 2525801

IUPACN-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1
InChIInChI=1S/C14H16ClN3OS3/c1-14(2,3)16-11(19)8-21-12-17-18(13(20)22-12)10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyUAFCCXVZPSBFQR-UHFFFAOYSA-N
MW373.96 g/mol
LogP4.32
Rot. Bonds4

About N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2525801) has the molecular formula C14H16ClN3OS3 and a molecular weight of 373.96 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2525801
Molecular FormulaC14H16ClN3OS3
Molecular Weight373.96 g/mol
Exact Mass373.01
IUPAC NameN-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1
InChIInChI=1S/C14H16ClN3OS3/c1-14(2,3)16-11(19)8-21-12-17-18(13(20)22-12)10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyUAFCCXVZPSBFQR-UHFFFAOYSA-N
XLogP4.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.96
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 4002327
N-[(4-chlorophenyl)methyl]-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4648692
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4045098
N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2481446
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3948238
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3945196
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2667946
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
3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione
CID 99800776
N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4006654
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4046376
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2424339

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2525801) is N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1.
What is the InChIKey of N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UAFCCXVZPSBFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS3/c1-14(2,3)16-11(19)8-21-12-17-18(13(20)22-12)10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 373.96 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2525801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).