N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine

C7H11N3S — CID 115691991

IUPACN-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine
SMILESC=CC(C)Nc1nnc(C)s1
InChIInChI=1S/C7H11N3S/c1-4-5(2)8-7-10-9-6(3)11-7/h4-5H,1H2,2-3H3,(H,8,10)
InChIKeyJFSKYMDDCKCFDR-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.83
Rot. Bonds3

About N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine

N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 115691991) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID115691991
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC NameN-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine
SMILESC=CC(C)Nc1nnc(C)s1
InChIInChI=1S/C7H11N3S/c1-4-5(2)8-7-10-9-6(3)11-7/h4-5H,1H2,2-3H3,(H,8,10)
InChIKeyJFSKYMDDCKCFDR-UHFFFAOYSA-N
XLogP1.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine (CID 115691991) is N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine is C=CC(C)Nc1nnc(C)s1.
What is the InChIKey of N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is JFSKYMDDCKCFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-4-5(2)8-7-10-9-6(3)11-7/h4-5H,1H2,2-3H3,(H,8,10).
What are the key properties of N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine?
N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 169.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 115691991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).