(2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide

C6H9NS2 — CID 129065660

IUPAC(2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide
SMILESC=C(S)/C=C\C(=S)NC
InChIInChI=1S/C6H9NS2/c1-5(8)3-4-6(9)7-2/h3-4,8H,1H2,2H3,(H,7,9)/b4-3-
InChIKeyRQILRRUZUIDBNE-ARJAWSKDSA-N
MW159.28 g/mol
LogP1.53
Rot. Bonds2

About (2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide

(2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide (PubChem CID 129065660) has the molecular formula C6H9NS2 and a molecular weight of 159.28 g/mol. Its IUPAC name is (2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide.

Molecular Properties

Compound Name(2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide
PubChem CID129065660
Molecular FormulaC6H9NS2
Molecular Weight159.28 g/mol
Exact Mass159.02
IUPAC Name(2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide
SMILESC=C(S)/C=C\C(=S)NC
InChIInChI=1S/C6H9NS2/c1-5(8)3-4-6(9)7-2/h3-4,8H,1H2,2H3,(H,7,9)/b4-3-
InChIKeyRQILRRUZUIDBNE-ARJAWSKDSA-N
XLogP1.53
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide?
The IUPAC name of (2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide (CID 129065660) is (2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide.
What is the SMILES notation for (2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide?
The canonical SMILES for (2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide is C=C(S)/C=C\C(=S)NC.
What is the InChIKey of (2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide?
The InChIKey is RQILRRUZUIDBNE-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H9NS2/c1-5(8)3-4-6(9)7-2/h3-4,8H,1H2,2H3,(H,7,9)/b4-3-.
What are the key properties of (2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide?
(2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide has a molecular weight of 159.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-methyl-4-sulfanylpenta-2,4-dienethioamide is sourced from PubChem (CID 129065660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).