5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C10H10N4O3S2 — CID 2059462

IUPAC5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CSc2nnc(N)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3S2/c1-17-8-3-2-6(4-7(8)14(15)16)5-18-10-13-12-9(11)19-10/h2-4H,5H2,1H3,(H2,11,12)
InChIKeySRVDWGQEXNXTOD-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.33
Rot. Bonds5

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

5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 2059462) has the molecular formula C10H10N4O3S2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID2059462
Molecular FormulaC10H10N4O3S2
Molecular Weight298.35 g/mol
Exact Mass298.02
IUPAC Name5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CSc2nnc(N)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3S2/c1-17-8-3-2-6(4-7(8)14(15)16)5-18-10-13-12-9(11)19-10/h2-4H,5H2,1H3,(H2,11,12)
InChIKeySRVDWGQEXNXTOD-UHFFFAOYSA-N
XLogP2.33
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 2059462) is 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1ccc(CSc2nnc(N)s2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is SRVDWGQEXNXTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S2/c1-17-8-3-2-6(4-7(8)14(15)16)5-18-10-13-12-9(11)19-10/h2-4H,5H2,1H3,(H2,11,12).
What are the key properties of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 298.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2059462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).