N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine

C11H10N4O3S2 — CID 16625445

IUPACN-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2nnc(NC3CC3)s2)o1
InChIInChI=1S/C11H10N4O3S2/c16-15(17)9-4-3-8(18-9)5-6-19-11-14-13-10(20-11)12-7-1-2-7/h3-7H,1-2H2,(H,12,13)/b6-5+
InChIKeyOXFCQUUBKXIMCK-AATRIKPKSA-N
MW310.36 g/mol
LogP3.38
Rot. Bonds6

About N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine

N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 16625445) has the molecular formula C11H10N4O3S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID16625445
Molecular FormulaC11H10N4O3S2
Molecular Weight310.36 g/mol
Exact Mass310.02
IUPAC NameN-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2nnc(NC3CC3)s2)o1
InChIInChI=1S/C11H10N4O3S2/c16-15(17)9-4-3-8(18-9)5-6-19-11-14-13-10(20-11)12-7-1-2-7/h3-7H,1-2H2,(H,12,13)/b6-5+
InChIKeyOXFCQUUBKXIMCK-AATRIKPKSA-N
XLogP3.38
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.38
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

5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 16796370
N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 16796361
5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 16589418
5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole
CID 16581789
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 75362276
4-[2-(5-nitrofuran-2-yl)ethenyl]pyridine
CID 131848791
4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 16961606
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
5-[2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-oxadiazol-2-amine
CID 86023507
N-[2-methyl-3-(5-nitrofuran-2-yl)prop-2-enyl]cyclopropanamine
CID 79340423

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 16625445) is N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccc(/C=C/Sc2nnc(NC3CC3)s2)o1.
What is the InChIKey of N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is OXFCQUUBKXIMCK-AATRIKPKSA-N. The full InChI is InChI=1S/C11H10N4O3S2/c16-15(17)9-4-3-8(18-9)5-6-19-11-14-13-10(20-11)12-7-1-2-7/h3-7H,1-2H2,(H,12,13)/b6-5+.
What are the key properties of N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 310.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16625445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).