N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine

C8H14N2S — CID 169202992

IUPACN-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine
SMILESC=C/C(=C\C=N\C)CSNC
InChIInChI=1S/C8H14N2S/c1-4-8(5-6-9-2)7-11-10-3/h4-6,10H,1,7H2,2-3H3/b8-5+,9-6+
InChIKeyQKVCVOLSJUXPCM-XVYDYJIPSA-N
MW170.28 g/mol
LogP1.67
Rot. Bonds5

About N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine

N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine (PubChem CID 169202992) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine
PubChem CID169202992
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC NameN-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine
SMILESC=C/C(=C\C=N\C)CSNC
InChIInChI=1S/C8H14N2S/c1-4-8(5-6-9-2)7-11-10-3/h4-6,10H,1,7H2,2-3H3/b8-5+,9-6+
InChIKeyQKVCVOLSJUXPCM-XVYDYJIPSA-N
XLogP1.67
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine 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

[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium
CID 143546861
2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol
CID 143546862

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine?
The IUPAC name of N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine (CID 169202992) is N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine.
What is the SMILES notation for N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine?
The canonical SMILES for N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine is C=C/C(=C\C=N\C)CSNC.
What is the InChIKey of N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine?
The InChIKey is QKVCVOLSJUXPCM-XVYDYJIPSA-N. The full InChI is InChI=1S/C8H14N2S/c1-4-8(5-6-9-2)7-11-10-3/h4-6,10H,1,7H2,2-3H3/b8-5+,9-6+.
What are the key properties of N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine?
N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine has a molecular weight of 170.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine is sourced from PubChem (CID 169202992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).