N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine

C9H15N3S — CID 77110740

IUPACN'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine
SMILESCN(CC=CCN)Cc1cscn1
InChIInChI=1S/C9H15N3S/c1-12(5-3-2-4-10)6-9-7-13-8-11-9/h2-3,7-8H,4-6,10H2,1H3
InChIKeyQWMRTSVZVDCIQG-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.09
Rot. Bonds5

About N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine

N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine (PubChem CID 77110740) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine
PubChem CID77110740
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC NameN'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine
SMILESCN(CC=CCN)Cc1cscn1
InChIInChI=1S/C9H15N3S/c1-12(5-3-2-4-10)6-9-7-13-8-11-9/h2-3,7-8H,4-6,10H2,1H3
InChIKeyQWMRTSVZVDCIQG-UHFFFAOYSA-N
XLogP1.09
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]but-2-ene-1,4-diamine
CID 77110787
N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-ene-1,4-diamine
CID 77110220
N',2-dimethyl-2-propyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 62256391
N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)pentane-1,5-diamine
CID 104682080
2-[1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclopropyl]ethanamine
CID 65481332
3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 55012118
[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-2-pyridinyl]methanamine
CID 62895863
4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63076116
[5-methyl-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]furan-2-yl]methanamine
CID 62428436
1-(5-hydrazinylpyrazin-2-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 103060502
3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 64996041
2-methyl-1-[methyl(1,3-thiazol-4-ylmethyl)amino]butan-2-ol
CID 114495556

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine?
The IUPAC name of N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine (CID 77110740) is N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine.
What is the SMILES notation for N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine?
The canonical SMILES for N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine is CN(CC=CCN)Cc1cscn1.
What is the InChIKey of N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine?
The InChIKey is QWMRTSVZVDCIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-12(5-3-2-4-10)6-9-7-13-8-11-9/h2-3,7-8H,4-6,10H2,1H3.
What are the key properties of N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine?
N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine has a molecular weight of 197.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 77110740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).