5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C8H13N3S — CID 83380552

IUPAC5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(C(C)C)s1
InChIInChI=1S/C8H13N3S/c1-4-5-9-8-11-10-7(12-8)6(2)3/h4,6H,1,5H2,2-3H3,(H,9,11)
InChIKeyDMPGKOHEJKDKFC-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.26
Rot. Bonds4

About 5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 83380552) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID83380552
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(C(C)C)s1
InChIInChI=1S/C8H13N3S/c1-4-5-9-8-11-10-7(12-8)6(2)3/h4,6H,1,5H2,2-3H3,(H,9,11)
InChIKeyDMPGKOHEJKDKFC-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 83380552) is 5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(C(C)C)s1.
What is the InChIKey of 5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is DMPGKOHEJKDKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-4-5-9-8-11-10-7(12-8)6(2)3/h4,6H,1,5H2,2-3H3,(H,9,11).
What are the key properties of 5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 183.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 83380552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).