ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol

C10H17NS — CID 143498483

IUPACethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C(\C=C/C)N=C.CC
InChIInChI=1S/C8H11NS.C2H6/c1-4-6-7(9-3)8(10)5-2;1-2/h4-6,10H,2-3H2,1H3;1-2H3/b6-4-,8-7-;
InChIKeyGNIKVHBAGHVTMD-VSZQJPAFSA-N
MW183.32 g/mol
LogP3.62
Rot. Bonds3

About ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol

ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol (PubChem CID 143498483) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol.

Molecular Properties

Compound Nameethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol
PubChem CID143498483
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Nameethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C(\C=C/C)N=C.CC
InChIInChI=1S/C8H11NS.C2H6/c1-4-6-7(9-3)8(10)5-2;1-2/h4-6,10H,2-3H2,1H3;1-2H3/b6-4-,8-7-;
InChIKeyGNIKVHBAGHVTMD-VSZQJPAFSA-N
XLogP3.62
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.62
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;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol?
The IUPAC name of ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol (CID 143498483) is ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol.
What is the SMILES notation for ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol?
The canonical SMILES for ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol is C=C/C(S)=C(\C=C/C)N=C.CC.
What is the InChIKey of ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol?
The InChIKey is GNIKVHBAGHVTMD-VSZQJPAFSA-N. The full InChI is InChI=1S/C8H11NS.C2H6/c1-4-6-7(9-3)8(10)5-2;1-2/h4-6,10H,2-3H2,1H3;1-2H3/b6-4-,8-7-;.
What are the key properties of ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol?
ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol has a molecular weight of 183.32 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol is sourced from PubChem (CID 143498483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).