5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

C17H15N3O3S3 — CID 60529143

IUPAC5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESO=[N+]([O-])c1ccc(OCCCSc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C17H15N3O3S3/c21-20(22)14-7-9-15(10-8-14)23-11-4-12-25-16-18-19(17(24)26-16)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12H2
InChIKeyFCTDLXWYMXBCQX-UHFFFAOYSA-N
MW405.53 g/mol
LogP5.13
Rot. Bonds8

About 5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 60529143) has the molecular formula C17H15N3O3S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is 5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID60529143
Molecular FormulaC17H15N3O3S3
Molecular Weight405.53 g/mol
Exact Mass405.03
IUPAC Name5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESO=[N+]([O-])c1ccc(OCCCSc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C17H15N3O3S3/c21-20(22)14-7-9-15(10-8-14)23-11-4-12-25-16-18-19(17(24)26-16)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12H2
InChIKeyFCTDLXWYMXBCQX-UHFFFAOYSA-N
XLogP5.13
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide
CID 43025505
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27955221
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2525775
5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 55883184
5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 87009329
2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 60529276
3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 60529254
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994248
5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917287
3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
CID 60529493
5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
CID 56794394
3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (CID 60529143) is 5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is O=[N+]([O-])c1ccc(OCCCSc2nn(-c3ccccc3)c(=S)s2)cc1.
What is the InChIKey of 5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is FCTDLXWYMXBCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S3/c21-20(22)14-7-9-15(10-8-14)23-11-4-12-25-16-18-19(17(24)26-16)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12H2.
What are the key properties of 5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 405.53 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 60529143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).