1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol

C8H15NS — CID 176957504

IUPAC1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol
SMILESC=C(C)/C(C)=C/NC(C)S
InChIInChI=1S/C8H15NS/c1-6(2)7(3)5-9-8(4)10/h5,8-10H,1H2,2-4H3/b7-5+
InChIKeyPQPKPJGGBMDKOP-FNORWQNLSA-N
MW157.28 g/mol
LogP2.33
Rot. Bonds3

About 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol

1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol (PubChem CID 176957504) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol.

Molecular Properties

Compound Name1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol
PubChem CID176957504
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol
SMILESC=C(C)/C(C)=C/NC(C)S
InChIInChI=1S/C8H15NS/c1-6(2)7(3)5-9-8(4)10/h5,8-10H,1H2,2-4H3/b7-5+
InChIKeyPQPKPJGGBMDKOP-FNORWQNLSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol 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

(3Z)-4-methyl-3-(methylaminomethylidene)penta-1,4-diene-2-thiol
CID 146552473
3-Methyl-1-(methylamino)but-3-ene-2-thiol
CID 155274988
(1Z,3E)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-diene-1-thiol
CID 155402967
Ethane;1-(2-methylprop-1-enylamino)ethanethiol
CID 156752003
N-methyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine
CID 162735307
(Z)-2-methyl-4-(methylamino)but-1-ene-1-thiol
CID 166966875
2-(2-Methylprop-1-enylamino)ethanethiol
CID 101605956
1-(2-Methylprop-1-enylamino)ethanethiol
CID 154518883
2-(2-Methylprop-1-enylazaniumyl)ethanethiolate
CID 177430750

Frequently Asked Questions

What is the IUPAC name of 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol?
The IUPAC name of 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol (CID 176957504) is 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol.
What is the SMILES notation for 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol?
The canonical SMILES for 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol is C=C(C)/C(C)=C/NC(C)S.
What is the InChIKey of 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol?
The InChIKey is PQPKPJGGBMDKOP-FNORWQNLSA-N. The full InChI is InChI=1S/C8H15NS/c1-6(2)7(3)5-9-8(4)10/h5,8-10H,1H2,2-4H3/b7-5+.
What are the key properties of 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol?
1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol has a molecular weight of 157.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol is sourced from PubChem (CID 176957504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).