ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol

C14H23NS — CID 143660703

IUPACethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol
SMILESC=C/C(=C\S)C(=CC)N=CC(=C)CC.CC
InChIInChI=1S/C12H17NS.C2H6/c1-5-10(4)8-13-12(7-3)11(6-2)9-14;1-2/h6-9,14H,2,4-5H2,1,3H3;1-2H3/b11-9+,12-7-,13-8+;
InChIKeyVSVQQIOKRGAPOP-VVTSGYGCSA-N
MW237.41 g/mol
LogP4.95
Rot. Bonds5

About ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol

ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol (PubChem CID 143660703) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol.

Molecular Properties

Compound Nameethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol
PubChem CID143660703
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Nameethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol
SMILESC=C/C(=C\S)C(=CC)N=CC(=C)CC.CC
InChIInChI=1S/C12H17NS.C2H6/c1-5-10(4)8-13-12(7-3)11(6-2)9-14;1-2/h6-9,14H,2,4-5H2,1,3H3;1-2H3/b11-9+,12-7-,13-8+;
InChIKeyVSVQQIOKRGAPOP-VVTSGYGCSA-N
XLogP4.95
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.95
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'}

Analyze ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]-2-methylprop-2-en-1-imine
CID 89426810
(2E)-3-methylidene-2-[(E)-2-methylsulfanylbut-2-enylidene]pyridine
CID 89470417
3-methyl-2-methylidene-N-(3-methylidenehepta-1,4,6-trien-2-yl)hepta-3,5-dien-1-imine
CID 91217788
2-methyl-N-[(3Z)-penta-1,3-dien-2-yl]pent-2-en-1-imine
CID 123318822
2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine
CID 123342814
(Z)-2-methyl-N-[(3E)-4-methylhexa-1,3-dien-2-yl]but-2-en-1-imine
CID 123558252
N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylprop-2-en-1-imine
CID 123819530
(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
CID 129041776
N-[(3E,5E)-2,3-dimethylhepta-1,3,5-trien-4-yl]-2-methylprop-2-en-1-imine
CID 132001641
(Z)-N-[(3E,4Z)-3-ethylidene-6-methylhepta-1,4,6-trien-2-yl]-2-methylbut-2-en-1-imine
CID 132161370
(5Z,6E)-6-ethylidene-5-propylidenepyridine-3-thiol
CID 138600205
(1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine
CID 138710820

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol?
The IUPAC name of ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol (CID 143660703) is ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol.
What is the SMILES notation for ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol?
The canonical SMILES for ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol is C=C/C(=C\S)C(=CC)N=CC(=C)CC.CC.
What is the InChIKey of ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol?
The InChIKey is VSVQQIOKRGAPOP-VVTSGYGCSA-N. The full InChI is InChI=1S/C12H17NS.C2H6/c1-5-10(4)8-13-12(7-3)11(6-2)9-14;1-2/h6-9,14H,2,4-5H2,1,3H3;1-2H3/b11-9+,12-7-,13-8+;.
What are the key properties of ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol?
ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol has a molecular weight of 237.41 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol is sourced from PubChem (CID 143660703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).