5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C11H10N4O2S — CID 86178126

IUPAC5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H10N4O2S/c1-2-7-12-11-14-13-10(18-11)8-3-5-9(6-4-8)15(16)17/h2-6H,1,7H2,(H,12,14)
InChIKeyMXHAMWRZZVPSNW-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.71
Rot. Bonds5

About 5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 86178126) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID86178126
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H10N4O2S/c1-2-7-12-11-14-13-10(18-11)8-3-5-9(6-4-8)15(16)17/h2-6H,1,7H2,(H,12,14)
InChIKeyMXHAMWRZZVPSNW-UHFFFAOYSA-N
XLogP2.71
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 91620777
5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 133425735
2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140345
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4197981
(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 27991288
N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735841
5-(4-ethenylphenyl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 67236305
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine
CID 59994249
1-but-3-enyl-4-nitrobenzene
CID 18993436
4-hydroxy-2-(4-nitrophenyl)-1,3-thiazin-6-one
CID 135802594
4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde
CID 87317532

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 86178126) is 5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is MXHAMWRZZVPSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-2-7-12-11-14-13-10(18-11)8-3-5-9(6-4-8)15(16)17/h2-6H,1,7H2,(H,12,14).
What are the key properties of 5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 262.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86178126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).