(1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol

C11H19NS — CID 126639804

IUPAC(1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol
SMILESC=C(C)C(=C/C)/C(C)=C(\S)NCC
InChIInChI=1S/C11H19NS/c1-6-10(8(3)4)9(5)11(13)12-7-2/h6,12-13H,3,7H2,1-2,4-5H3/b10-6-,11-9-
InChIKeyHJFPVMXLXDQRAD-ZUYWJZQFSA-N
MW197.35 g/mol
LogP3.28
Rot. Bonds4

About (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol

(1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol (PubChem CID 126639804) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol
PubChem CID126639804
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name(1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol
SMILESC=C(C)C(=C/C)/C(C)=C(\S)NCC
InChIInChI=1S/C11H19NS/c1-6-10(8(3)4)9(5)11(13)12-7-2/h6,12-13H,3,7H2,1-2,4-5H3/b10-6-,11-9-
InChIKeyHJFPVMXLXDQRAD-ZUYWJZQFSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.28
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 (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-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 (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol (CID 126639804) is (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol is C=C(C)C(=C/C)/C(C)=C(\S)NCC.
What is the InChIKey of (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol?
The InChIKey is HJFPVMXLXDQRAD-ZUYWJZQFSA-N. The full InChI is InChI=1S/C11H19NS/c1-6-10(8(3)4)9(5)11(13)12-7-2/h6,12-13H,3,7H2,1-2,4-5H3/b10-6-,11-9-.
What are the key properties of (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol?
(1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol has a molecular weight of 197.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol is sourced from PubChem (CID 126639804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).