N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine

C7H13N3S — CID 14009882

IUPACN'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
SMILESCc1ncc(CNCCN)s1
InChIInChI=1S/C7H13N3S/c1-6-10-5-7(11-6)4-9-3-2-8/h5,9H,2-4,8H2,1H3
InChIKeyOQDDIWBAALRJHL-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.50
Rot. Bonds4

About N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine

N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine (PubChem CID 14009882) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
PubChem CID14009882
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC NameN'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
SMILESCc1ncc(CNCCN)s1
InChIInChI=1S/C7H13N3S/c1-6-10-5-7(11-6)4-9-3-2-8/h5,9H,2-4,8H2,1H3
InChIKeyOQDDIWBAALRJHL-UHFFFAOYSA-N
XLogP0.50
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine (CID 14009882) is N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine is Cc1ncc(CNCCN)s1.
What is the InChIKey of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine?
The InChIKey is OQDDIWBAALRJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-6-10-5-7(11-6)4-9-3-2-8/h5,9H,2-4,8H2,1H3.
What are the key properties of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine?
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine has a molecular weight of 171.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 14009882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).