(1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol

C10H15NS — CID 155053631

IUPAC(1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol
SMILESC=CCCC(=C\C)/C(=C/S)N=C
InChIInChI=1S/C10H15NS/c1-4-6-7-9(5-2)10(8-12)11-3/h4-5,8,12H,1,3,6-7H2,2H3/b9-5+,10-8-
InChIKeyGCZQIHJLNOJRCJ-SXIMUEDZSA-N
MW181.30 g/mol
LogP3.37
Rot. Bonds5

About (1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol

(1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol (PubChem CID 155053631) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is (1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol
PubChem CID155053631
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name(1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol
SMILESC=CCCC(=C\C)/C(=C/S)N=C
InChIInChI=1S/C10H15NS/c1-4-6-7-9(5-2)10(8-12)11-3/h4-5,8,12H,1,3,6-7H2,2H3/b9-5+,10-8-
InChIKeyGCZQIHJLNOJRCJ-SXIMUEDZSA-N
XLogP3.37
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol?
The IUPAC name of (1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol (CID 155053631) is (1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol?
The canonical SMILES for (1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol is C=CCCC(=C\C)/C(=C/S)N=C.
What is the InChIKey of (1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol?
The InChIKey is GCZQIHJLNOJRCJ-SXIMUEDZSA-N. The full InChI is InChI=1S/C10H15NS/c1-4-6-7-9(5-2)10(8-12)11-3/h4-5,8,12H,1,3,6-7H2,2H3/b9-5+,10-8-.
What are the key properties of (1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol?
(1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol has a molecular weight of 181.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol is sourced from PubChem (CID 155053631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).