(3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol

C10H15NS — CID 143996255

IUPAC(3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol
SMILESC=C(C)/C(S)=C(/N=C/C)C(=C)C
InChIInChI=1S/C10H15NS/c1-6-11-9(7(2)3)10(12)8(4)5/h6,12H,2,4H2,1,3,5H3/b10-9-,11-6+
InChIKeyOYXUCWOEYZWMJI-AOXGIJKRSA-N
MW181.30 g/mol
LogP3.37
Rot. Bonds3

About (3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol

(3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol (PubChem CID 143996255) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is (3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol.

Molecular Properties

Compound Name(3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol
PubChem CID143996255
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name(3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol
SMILESC=C(C)/C(S)=C(/N=C/C)C(=C)C
InChIInChI=1S/C10H15NS/c1-6-11-9(7(2)3)10(12)8(4)5/h6,12H,2,4H2,1,3,5H3/b10-9-,11-6+
InChIKeyOYXUCWOEYZWMJI-AOXGIJKRSA-N
XLogP3.37
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]ethanimine
CID 89502557
N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine
CID 91451392
N-(2,4-dimethylpenta-1,3-dien-3-yl)propan-1-imine
CID 91516831
N-[(3E,5Z)-4-methylocta-1,3,5,7-tetraen-3-yl]ethanimine
CID 126734370
(3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol
CID 129225398
(5Z,6E)-6-ethylidene-5-propylidenepyridine-3-thiol
CID 138600205
N-(2,4-dimethylpenta-1,3-dien-3-yl)ethanimine
CID 142017453
5,8-Dimethylcyclohepta[b]pyridine-8-thiol
CID 142045293
7-(Ethylideneamino)cyclohepta-1,4,6-triene-1-thiol
CID 142178514
(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyridine;methanethiol
CID 143865830
(3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol
CID 143996263
(1Z)-1-(3-methylidene-2-pyridinylidene)prop-2-ene-1-thiol
CID 144471097

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol?
The IUPAC name of (3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol (CID 143996255) is (3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol.
What is the SMILES notation for (3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol?
The canonical SMILES for (3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol is C=C(C)/C(S)=C(/N=C/C)C(=C)C.
What is the InChIKey of (3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol?
The InChIKey is OYXUCWOEYZWMJI-AOXGIJKRSA-N. The full InChI is InChI=1S/C10H15NS/c1-6-11-9(7(2)3)10(12)8(4)5/h6,12H,2,4H2,1,3,5H3/b10-9-,11-6+.
What are the key properties of (3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol?
(3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol has a molecular weight of 181.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(ethylideneamino)-2,5-dimethylhexa-1,3,5-triene-3-thiol is sourced from PubChem (CID 143996255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).