(3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol

C9H15NS — CID 155013438

IUPAC(3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
SMILESC=N[C@H](C)/C(=C/C(=C)S)CC
InChIInChI=1S/C9H15NS/c1-5-9(6-7(2)11)8(3)10-4/h6,8,11H,2,4-5H2,1,3H3/b9-6+/t8-/m1/s1
InChIKeyMYGIMRORAUQATH-GTUWVTDSSA-N
MW169.29 g/mol
LogP2.86
Rot. Bonds4

About (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol

(3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol (PubChem CID 155013438) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol.

Molecular Properties

Compound Name(3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
PubChem CID155013438
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
SMILESC=N[C@H](C)/C(=C/C(=C)S)CC
InChIInChI=1S/C9H15NS/c1-5-9(6-7(2)11)8(3)10-4/h6,8,11H,2,4-5H2,1,3H3/b9-6+/t8-/m1/s1
InChIKeyMYGIMRORAUQATH-GTUWVTDSSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.86
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 (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-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

(3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
CID 130219321
N-[(2R,3E)-3-ethylhexa-3,5-dien-2-yl]methanimine
CID 130323388
(3E)-5-methyl-4-[(methylideneamino)methyl]hexa-1,3-diene-2-thiol
CID 135300569
(2E)-4-[(methylideneamino)methyl]penta-2,4-diene-2-thiol
CID 138740059
N-[2-[(Z)-but-2-en-2-yl]cycloprop-2-en-1-yl]methanimine
CID 163577886
(2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol
CID 143440586

Frequently Asked Questions

What is the IUPAC name of (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol?
The IUPAC name of (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol (CID 155013438) is (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol.
What is the SMILES notation for (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol?
The canonical SMILES for (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol is C=N[C@H](C)/C(=C/C(=C)S)CC.
What is the InChIKey of (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol?
The InChIKey is MYGIMRORAUQATH-GTUWVTDSSA-N. The full InChI is InChI=1S/C9H15NS/c1-5-9(6-7(2)11)8(3)10-4/h6,8,11H,2,4-5H2,1,3H3/b9-6+/t8-/m1/s1.
What are the key properties of (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol?
(3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol has a molecular weight of 169.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol is sourced from PubChem (CID 155013438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).