5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine

C9H9N3S2 — CID 88754853

IUPAC5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NSc2ccccc2)s1
InChIInChI=1S/C9H9N3S2/c1-7-10-11-9(13-7)12-14-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)
InChIKeyXMUAWERKPGXWSZ-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.97
Rot. Bonds3

About 5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine

5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 88754853) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID88754853
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NSc2ccccc2)s1
InChIInChI=1S/C9H9N3S2/c1-7-10-11-9(13-7)12-14-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)
InChIKeyXMUAWERKPGXWSZ-UHFFFAOYSA-N
XLogP2.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine (CID 88754853) is 5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine is Cc1nnc(NSc2ccccc2)s1.
What is the InChIKey of 5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is XMUAWERKPGXWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c1-7-10-11-9(13-7)12-14-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12).
What are the key properties of 5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine?
5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 223.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 88754853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).