(3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol

C9H13NS — CID 142178507

IUPAC(3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol
SMILESC=CC(/N=C/C)=C(S)\C=C/C
InChIInChI=1S/C9H13NS/c1-4-7-9(11)8(5-2)10-6-3/h4-7,11H,2H2,1,3H3/b7-4-,9-8-,10-6+
InChIKeyDSLUHNYXUGHMEE-ARTBKZBTSA-N
MW167.28 g/mol
LogP2.98
Rot. Bonds3

About (3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol

(3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol (PubChem CID 142178507) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is (3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol.

Molecular Properties

Compound Name(3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol
PubChem CID142178507
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name(3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol
SMILESC=CC(/N=C/C)=C(S)\C=C/C
InChIInChI=1S/C9H13NS/c1-4-7-9(11)8(5-2)10-6-3/h4-7,11H,2H2,1,3H3/b7-4-,9-8-,10-6+
InChIKeyDSLUHNYXUGHMEE-ARTBKZBTSA-N
XLogP2.98
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.98
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 (3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol?
The IUPAC name of (3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol (CID 142178507) is (3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol.
What is the SMILES notation for (3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol?
The canonical SMILES for (3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol is C=CC(/N=C/C)=C(S)\C=C/C.
What is the InChIKey of (3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol?
The InChIKey is DSLUHNYXUGHMEE-ARTBKZBTSA-N. The full InChI is InChI=1S/C9H13NS/c1-4-7-9(11)8(5-2)10-6-3/h4-7,11H,2H2,1,3H3/b7-4-,9-8-,10-6+.
What are the key properties of (3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol?
(3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol has a molecular weight of 167.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-(ethylideneamino)hepta-1,3,5-triene-4-thiol is sourced from PubChem (CID 142178507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).