5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine

C8H13N3S — CID 131142554

IUPAC5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine
SMILESC=C(CC)CNc1nnc(C)s1
InChIInChI=1S/C8H13N3S/c1-4-6(2)5-9-8-11-10-7(3)12-8/h2,4-5H2,1,3H3,(H,9,11)
InChIKeyFHUMJSMKKSIQQV-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.22
Rot. Bonds4

About 5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine

5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine (PubChem CID 131142554) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine
PubChem CID131142554
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine
SMILESC=C(CC)CNc1nnc(C)s1
InChIInChI=1S/C8H13N3S/c1-4-6(2)5-9-8-11-10-7(3)12-8/h2,4-5H2,1,3H3,(H,9,11)
InChIKeyFHUMJSMKKSIQQV-UHFFFAOYSA-N
XLogP2.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.22
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 5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine (CID 131142554) is 5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine is C=C(CC)CNc1nnc(C)s1.
What is the InChIKey of 5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is FHUMJSMKKSIQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-4-6(2)5-9-8-11-10-7(3)12-8/h2,4-5H2,1,3H3,(H,9,11).
What are the key properties of 5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine?
5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 183.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-methylidenebutyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 131142554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).