N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine

C13H17N5O2S — CID 71850448

IUPACN-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine
SMILESCC(C)c1nnc(NCCNc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H17N5O2S/c1-9(2)12-16-17-13(21-12)15-8-7-14-10-5-3-4-6-11(10)18(19)20/h3-6,9,14H,7-8H2,1-2H3,(H,15,17)
InChIKeyQTPGIJJOJLOVDE-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.09
Rot. Bonds7

About N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine

N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine (PubChem CID 71850448) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine
PubChem CID71850448
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine
SMILESCC(C)c1nnc(NCCNc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H17N5O2S/c1-9(2)12-16-17-13(21-12)15-8-7-14-10-5-3-4-6-11(10)18(19)20/h3-6,9,14H,7-8H2,1-2H3,(H,15,17)
InChIKeyQTPGIJJOJLOVDE-UHFFFAOYSA-N
XLogP3.09
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine (CID 71850448) is N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine is CC(C)c1nnc(NCCNc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine?
The InChIKey is QTPGIJJOJLOVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9(2)12-16-17-13(21-12)15-8-7-14-10-5-3-4-6-11(10)18(19)20/h3-6,9,14H,7-8H2,1-2H3,(H,15,17).
What are the key properties of N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine?
N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine has a molecular weight of 307.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 71850448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).