(1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol

C11H16N2S — CID 138496324

IUPAC(1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol
SMILESCc1ncc(C(/C=C\C(C)C)=C/S)[nH]1
InChIInChI=1S/C11H16N2S/c1-8(2)4-5-10(7-14)11-6-12-9(3)13-11/h4-8,14H,1-3H3,(H,12,13)/b5-4-,10-7+
InChIKeySHJBPCOQESDXSW-DOIONKORSA-N
MW208.33 g/mol
LogP3.20
Rot. Bonds3

About (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol

(1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol (PubChem CID 138496324) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol
PubChem CID138496324
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name(1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol
SMILESCc1ncc(C(/C=C\C(C)C)=C/S)[nH]1
InChIInChI=1S/C11H16N2S/c1-8(2)4-5-10(7-14)11-6-12-9(3)13-11/h4-8,14H,1-3H3,(H,12,13)/b5-4-,10-7+
InChIKeySHJBPCOQESDXSW-DOIONKORSA-N
XLogP3.20
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-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

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol?
The IUPAC name of (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol (CID 138496324) is (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol.
What is the SMILES notation for (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol?
The canonical SMILES for (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol is Cc1ncc(C(/C=C\C(C)C)=C/S)[nH]1.
What is the InChIKey of (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol?
The InChIKey is SHJBPCOQESDXSW-DOIONKORSA-N. The full InChI is InChI=1S/C11H16N2S/c1-8(2)4-5-10(7-14)11-6-12-9(3)13-11/h4-8,14H,1-3H3,(H,12,13)/b5-4-,10-7+.
What are the key properties of (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol?
(1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol has a molecular weight of 208.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol is sourced from PubChem (CID 138496324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).