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

C15H18N4O3S3 — CID 7883394

IUPACN,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C15H18N4O3S3/c1-3-18(4-2)13(20)10-24-15-17-16-14(25-15)23-9-11-5-7-12(8-6-11)19(21)22/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGTUXDWKWGUGHTM-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.70
Rot. Bonds9

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

N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7883394) has the molecular formula C15H18N4O3S3 and a molecular weight of 398.54 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7883394
Molecular FormulaC15H18N4O3S3
Molecular Weight398.54 g/mol
Exact Mass398.05
IUPAC NameN,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C15H18N4O3S3/c1-3-18(4-2)13(20)10-24-15-17-16-14(25-15)23-9-11-5-7-12(8-6-11)19(21)22/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGTUXDWKWGUGHTM-UHFFFAOYSA-N
XLogP3.70
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735841
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6881988
2-[methyl(methylsulfonyl)amino]-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121029665
1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029125
2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7883378
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6887774
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40827651
2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 30012375
N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4565450
N,N-diethyl-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17451366
N-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 21371106
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7883394) is N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GTUXDWKWGUGHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S3/c1-3-18(4-2)13(20)10-24-15-17-16-14(25-15)23-9-11-5-7-12(8-6-11)19(21)22/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 398.54 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7883394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).