N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine

C13H18N4S — CID 43663847

IUPACN'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine
SMILESCN(CCCNCc1csnn1)c1ccccc1
InChIInChI=1S/C13H18N4S/c1-17(13-6-3-2-4-7-13)9-5-8-14-10-12-11-18-16-15-12/h2-4,6-7,11,14H,5,8-10H2,1H3
InChIKeyOKSVGJFPLNFSLY-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.15
Rot. Bonds7

About N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine

N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine (PubChem CID 43663847) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine
PubChem CID43663847
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine
SMILESCN(CCCNCc1csnn1)c1ccccc1
InChIInChI=1S/C13H18N4S/c1-17(13-6-3-2-4-7-13)9-5-8-14-10-12-11-18-16-15-12/h2-4,6-7,11,14H,5,8-10H2,1H3
InChIKeyOKSVGJFPLNFSLY-UHFFFAOYSA-N
XLogP2.15
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine (CID 43663847) is N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine is CN(CCCNCc1csnn1)c1ccccc1.
What is the InChIKey of N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine?
The InChIKey is OKSVGJFPLNFSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-17(13-6-3-2-4-7-13)9-5-8-14-10-12-11-18-16-15-12/h2-4,6-7,11,14H,5,8-10H2,1H3.
What are the key properties of N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine?
N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine has a molecular weight of 262.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-phenyl-N-(thiadiazol-4-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 43663847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).