(1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol

C7H11NS — CID 155394686

IUPAC(1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol
SMILESC=C/C=C(/S)N=C(C)C
InChIInChI=1S/C7H11NS/c1-4-5-7(9)8-6(2)3/h4-5,9H,1H2,2-3H3/b7-5+
InChIKeyDEWBJDBRVQJUQA-FNORWQNLSA-N
MW141.24 g/mol
LogP2.42
Rot. Bonds2

About (1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol

(1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol (PubChem CID 155394686) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is (1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol
PubChem CID155394686
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name(1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol
SMILESC=C/C=C(/S)N=C(C)C
InChIInChI=1S/C7H11NS/c1-4-5-7(9)8-6(2)3/h4-5,9H,1H2,2-3H3/b7-5+
InChIKeyDEWBJDBRVQJUQA-FNORWQNLSA-N
XLogP2.42
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol?
The IUPAC name of (1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol (CID 155394686) is (1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol.
What is the SMILES notation for (1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol?
The canonical SMILES for (1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol is C=C/C=C(/S)N=C(C)C.
What is the InChIKey of (1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol?
The InChIKey is DEWBJDBRVQJUQA-FNORWQNLSA-N. The full InChI is InChI=1S/C7H11NS/c1-4-5-7(9)8-6(2)3/h4-5,9H,1H2,2-3H3/b7-5+.
What are the key properties of (1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol?
(1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol has a molecular weight of 141.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(propan-2-ylideneamino)buta-1,3-diene-1-thiol is sourced from PubChem (CID 155394686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).