5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol

C10H19NS — CID 138475630

IUPAC5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol
SMILESC=CC(S)CC(=C)N(C)C(C)C
InChIInChI=1S/C10H19NS/c1-6-10(12)7-9(4)11(5)8(2)3/h6,8,10,12H,1,4,7H2,2-3,5H3
InChIKeyLRQFQIWZVIRULU-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.71
Rot. Bonds5

About 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol

5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol (PubChem CID 138475630) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol.

Molecular Properties

Compound Name5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol
PubChem CID138475630
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol
SMILESC=CC(S)CC(=C)N(C)C(C)C
InChIInChI=1S/C10H19NS/c1-6-10(12)7-9(4)11(5)8(2)3/h6,8,10,12H,1,4,7H2,2-3,5H3
InChIKeyLRQFQIWZVIRULU-UHFFFAOYSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-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 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol?
The IUPAC name of 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol (CID 138475630) is 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol.
What is the SMILES notation for 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol?
The canonical SMILES for 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol is C=CC(S)CC(=C)N(C)C(C)C.
What is the InChIKey of 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol?
The InChIKey is LRQFQIWZVIRULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-6-10(12)7-9(4)11(5)8(2)3/h6,8,10,12H,1,4,7H2,2-3,5H3.
What are the key properties of 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol?
5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol has a molecular weight of 185.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol is sourced from PubChem (CID 138475630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).