N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C14H12N4O3S2 — CID 26027276

IUPACN-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cccc(CSc2nnc(NCc3ccco3)s2)c1
InChIInChI=1S/C14H12N4O3S2/c19-18(20)11-4-1-3-10(7-11)9-22-14-17-16-13(23-14)15-8-12-5-2-6-21-12/h1-7H,8-9H2,(H,15,16)
InChIKeyOAYWXGJZPOASLF-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.94
Rot. Bonds7

About N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 26027276) has the molecular formula C14H12N4O3S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID26027276
Molecular FormulaC14H12N4O3S2
Molecular Weight348.41 g/mol
Exact Mass348.04
IUPAC NameN-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cccc(CSc2nnc(NCc3ccco3)s2)c1
InChIInChI=1S/C14H12N4O3S2/c19-18(20)11-4-1-3-10(7-11)9-22-14-17-16-13(23-14)15-8-12-5-2-6-21-12/h1-7H,8-9H2,(H,15,16)
InChIKeyOAYWXGJZPOASLF-UHFFFAOYSA-N
XLogP3.94
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
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

methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 51289568
5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 31259202
N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 60604550
N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride
CID 17331715
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 30011608
4-bromo-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832986
2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832358
N-(furan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 26027980
N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55882785
2-bromo-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40833532
N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735841
N-(furan-2-ylmethyl)-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 46531297

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 26027276) is N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1cccc(CSc2nnc(NCc3ccco3)s2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OAYWXGJZPOASLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S2/c19-18(20)11-4-1-3-10(7-11)9-22-14-17-16-13(23-14)15-8-12-5-2-6-21-12/h1-7H,8-9H2,(H,15,16).
What are the key properties of N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 348.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 26027276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).