N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine

C14H18N6S2 — CID 11537324

IUPACN'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine
SMILESCN(CCCNCc1cccs1)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C14H18N6S2/c1-19(7-3-5-15-10-12-4-2-9-21-12)14-17-13(18-22-14)20-8-6-16-11-20/h2,4,6,8-9,11,15H,3,5,7,10H2,1H3
InChIKeyZLTVNDRYTQJURG-UHFFFAOYSA-N
MW334.47 g/mol
LogP2.40
Rot. Bonds8

About N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine

N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 11537324) has the molecular formula C14H18N6S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine
PubChem CID11537324
Molecular FormulaC14H18N6S2
Molecular Weight334.47 g/mol
Exact Mass334.10
IUPAC NameN'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine
SMILESCN(CCCNCc1cccs1)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C14H18N6S2/c1-19(7-3-5-15-10-12-4-2-9-21-12)14-17-13(18-22-14)20-8-6-16-11-20/h2,4,6,8-9,11,15H,3,5,7,10H2,1H3
InChIKeyZLTVNDRYTQJURG-UHFFFAOYSA-N
XLogP2.40
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine (CID 11537324) is N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine is CN(CCCNCc1cccs1)c1nc(-n2ccnc2)ns1.
What is the InChIKey of N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine?
The InChIKey is ZLTVNDRYTQJURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S2/c1-19(7-3-5-15-10-12-4-2-9-21-12)14-17-13(18-22-14)20-8-6-16-11-20/h2,4,6,8-9,11,15H,3,5,7,10H2,1H3.
What are the key properties of N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine?
N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 334.47 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 11537324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).