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

C14H19N3S — CID 90935667

IUPACN-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine
SMILESCNCCCNc1ncc(-c2cccc(C)c2)s1
InChIInChI=1S/C14H19N3S/c1-11-5-3-6-12(9-11)13-10-17-14(18-13)16-8-4-7-15-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyXWGRVWBJQAWBPJ-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.14
Rot. Bonds6

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

N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine (PubChem CID 90935667) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine
PubChem CID90935667
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine
SMILESCNCCCNc1ncc(-c2cccc(C)c2)s1
InChIInChI=1S/C14H19N3S/c1-11-5-3-6-12(9-11)13-10-17-14(18-13)16-8-4-7-15-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyXWGRVWBJQAWBPJ-UHFFFAOYSA-N
XLogP3.14
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.14
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-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine (CID 90935667) is N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine is CNCCCNc1ncc(-c2cccc(C)c2)s1.
What is the InChIKey of N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine?
The InChIKey is XWGRVWBJQAWBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11-5-3-6-12(9-11)13-10-17-14(18-13)16-8-4-7-15-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,16,17).
What are the key properties of N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine?
N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine has a molecular weight of 261.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine is sourced from PubChem (CID 90935667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).