N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C12H13N3OS2 — CID 4587940

IUPACN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2ccc(C)cc2)s1
InChIInChI=1S/C12H13N3OS2/c1-8-3-5-10(6-4-8)7-17-12-15-14-11(18-12)13-9(2)16/h3-6H,7H2,1-2H3,(H,13,14,16)
InChIKeyJZJBXCKEKWTHJO-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.10
Rot. Bonds4

About N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 4587940) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID4587940
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2ccc(C)cc2)s1
InChIInChI=1S/C12H13N3OS2/c1-8-3-5-10(6-4-8)7-17-12-15-14-11(18-12)13-9(2)16/h3-6H,7H2,1-2H3,(H,13,14,16)
InChIKeyJZJBXCKEKWTHJO-UHFFFAOYSA-N
XLogP3.10
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

Acetamide, N-(5-((phenylmethyl)thio)-1,3,4-thiadiazol-2-yl)-
CID 101472
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-phenylmethanesulfonyl-acetamide
CID 1091332
N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)pivalamide
CID 4305235
Methyl 2-((5-(3-phenylpropanamido)-1,3,4-thiadiazol-2-yl)thio)acetate
CID 8438755
N-[5-(4-Fluoro-benzylsulfanyl)-[1,3,4]thiadiazol-2-yl]-2,2-dimethyl-propionamide
CID 938773
N-{5-[(2-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 3771982
N-{5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl}propanamide
CID 6148190
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 839901
N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 879486
N-(5-((4-(tert-butyl)-2,6-dimethylbenzyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 951335
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 1094109
N-[5-(2-Fluoro-benzylsulfanylmethyl)-[1,3,4]thiadiazol-2-yl]-isobutyramide
CID 1393290

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 4587940) is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(SCc2ccc(C)cc2)s1.
What is the InChIKey of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JZJBXCKEKWTHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-8-3-5-10(6-4-8)7-17-12-15-14-11(18-12)13-9(2)16/h3-6H,7H2,1-2H3,(H,13,14,16).
What are the key properties of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 279.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 4587940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).