(2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol

C9H15NS — CID 146638492

IUPAC(2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol
SMILESC/C=N/C(C)=C\C(S)=C\CC
InChIInChI=1S/C9H15NS/c1-4-6-9(11)7-8(3)10-5-2/h5-7,11H,4H2,1-3H3/b8-7-,9-6-,10-5+
InChIKeyRNLMJCJBSSDKCZ-CEWXQRBCSA-N
MW169.29 g/mol
LogP3.20
Rot. Bonds3

About (2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol

(2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol (PubChem CID 146638492) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol.

Molecular Properties

Compound Name(2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol
PubChem CID146638492
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol
SMILESC/C=N/C(C)=C\C(S)=C\CC
InChIInChI=1S/C9H15NS/c1-4-6-9(11)7-8(3)10-5-2/h5-7,11H,4H2,1-3H3/b8-7-,9-6-,10-5+
InChIKeyRNLMJCJBSSDKCZ-CEWXQRBCSA-N
XLogP3.20
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 53.20
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 (2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol?
The IUPAC name of (2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol (CID 146638492) is (2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol.
What is the SMILES notation for (2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol?
The canonical SMILES for (2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol is C/C=N/C(C)=C\C(S)=C\CC.
What is the InChIKey of (2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol?
The InChIKey is RNLMJCJBSSDKCZ-CEWXQRBCSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-6-9(11)7-8(3)10-5-2/h5-7,11H,4H2,1-3H3/b8-7-,9-6-,10-5+.
What are the key properties of (2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol?
(2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol has a molecular weight of 169.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(ethylideneamino)hepta-2,4-diene-4-thiol is sourced from PubChem (CID 146638492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).