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

C8H15N3S — CID 14009896

IUPACN'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine
SMILESCc1ncc(CNCCCN)s1
InChIInChI=1S/C8H15N3S/c1-7-11-6-8(12-7)5-10-4-2-3-9/h6,10H,2-5,9H2,1H3
InChIKeyLTCBRDJEJAHMQS-UHFFFAOYSA-N
MW185.30 g/mol
LogP0.89
Rot. Bonds5

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

N'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine (PubChem CID 14009896) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is N'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine
PubChem CID14009896
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC NameN'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine
SMILESCc1ncc(CNCCCN)s1
InChIInChI=1S/C8H15N3S/c1-7-11-6-8(12-7)5-10-4-2-3-9/h6,10H,2-5,9H2,1H3
InChIKeyLTCBRDJEJAHMQS-UHFFFAOYSA-N
XLogP0.89
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 50.89
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]propane-1,3-diamine?
The IUPAC name of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine (CID 14009896) is N'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine is Cc1ncc(CNCCCN)s1.
What is the InChIKey of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine?
The InChIKey is LTCBRDJEJAHMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-7-11-6-8(12-7)5-10-4-2-3-9/h6,10H,2-5,9H2,1H3.
What are the key properties of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine?
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine has a molecular weight of 185.30 g/mol, XLogP of 0.89, 5 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]propane-1,3-diamine is sourced from PubChem (CID 14009896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).