N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine

C16H24N4S — CID 66879392

IUPACN'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
SMILESCc1cccc(Cc2nsc(NCCCCCCN)n2)c1
InChIInChI=1S/C16H24N4S/c1-13-7-6-8-14(11-13)12-15-19-16(21-20-15)18-10-5-3-2-4-9-17/h6-8,11H,2-5,9-10,12,17H2,1H3,(H,18,19,20)
InChIKeyCVPPHRLXCBLGLS-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.37
Rot. Bonds9

About N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine

N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine (PubChem CID 66879392) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
PubChem CID66879392
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC NameN'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
SMILESCc1cccc(Cc2nsc(NCCCCCCN)n2)c1
InChIInChI=1S/C16H24N4S/c1-13-7-6-8-14(11-13)12-15-19-16(21-20-15)18-10-5-3-2-4-9-17/h6-8,11H,2-5,9-10,12,17H2,1H3,(H,18,19,20)
InChIKeyCVPPHRLXCBLGLS-UHFFFAOYSA-N
XLogP3.37
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
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'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The IUPAC name of N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine (CID 66879392) is N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine is Cc1cccc(Cc2nsc(NCCCCCCN)n2)c1.
What is the InChIKey of N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The InChIKey is CVPPHRLXCBLGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-13-7-6-8-14(11-13)12-15-19-16(21-20-15)18-10-5-3-2-4-9-17/h6-8,11H,2-5,9-10,12,17H2,1H3,(H,18,19,20).
What are the key properties of N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine has a molecular weight of 304.46 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine is sourced from PubChem (CID 66879392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).