(2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol

C7H11NS — CID 138740059

IUPAC(2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol
SMILESC=NCC(=C)/C=C(\C)S
InChIInChI=1S/C7H11NS/c1-6(5-8-3)4-7(2)9/h4,9H,1,3,5H2,2H3/b7-4+
InChIKeyGAHMWVLOEDAJTK-QPJJXVBHSA-N
MW141.24 g/mol
LogP2.08
Rot. Bonds3

About (2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol

(2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol (PubChem CID 138740059) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is (2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol.

Molecular Properties

Compound Name(2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol
PubChem CID138740059
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name(2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol
SMILESC=NCC(=C)/C=C(\C)S
InChIInChI=1S/C7H11NS/c1-6(5-8-3)4-7(2)9/h4,9H,1,3,5H2,2H3/b7-4+
InChIKeyGAHMWVLOEDAJTK-QPJJXVBHSA-N
XLogP2.08
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.08
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 (2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol?
The IUPAC name of (2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol (CID 138740059) is (2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol.
What is the SMILES notation for (2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol?
The canonical SMILES for (2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol is C=NCC(=C)/C=C(\C)S.
What is the InChIKey of (2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol?
The InChIKey is GAHMWVLOEDAJTK-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H11NS/c1-6(5-8-3)4-7(2)9/h4,9H,1,3,5H2,2H3/b7-4+.
What are the key properties of (2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol?
(2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol has a molecular weight of 141.24 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol is sourced from PubChem (CID 138740059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).