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

C15H21ClN4S — CID 66878976

IUPACN'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
SMILESNCCCCCCNc1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C15H21ClN4S/c16-13-7-5-12(6-8-13)11-14-19-15(21-20-14)18-10-4-2-1-3-9-17/h5-8H,1-4,9-11,17H2,(H,18,19,20)
InChIKeyMNCPUROBRZJTJA-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.71
Rot. Bonds9

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

N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine (PubChem CID 66878976) has the molecular formula C15H21ClN4S and a molecular weight of 324.88 g/mol. Its IUPAC name is N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
PubChem CID66878976
Molecular FormulaC15H21ClN4S
Molecular Weight324.88 g/mol
Exact Mass324.12
IUPAC NameN'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
SMILESNCCCCCCNc1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C15H21ClN4S/c16-13-7-5-12(6-8-13)11-14-19-15(21-20-14)18-10-4-2-1-3-9-17/h5-8H,1-4,9-11,17H2,(H,18,19,20)
InChIKeyMNCPUROBRZJTJA-UHFFFAOYSA-N
XLogP3.71
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.71
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-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The IUPAC name of N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine (CID 66878976) is N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine is NCCCCCCNc1nc(Cc2ccc(Cl)cc2)ns1.
What is the InChIKey of N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
The InChIKey is MNCPUROBRZJTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4S/c16-13-7-5-12(6-8-13)11-14-19-15(21-20-14)18-10-4-2-1-3-9-17/h5-8H,1-4,9-11,17H2,(H,18,19,20).
What are the key properties of N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine?
N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine has a molecular weight of 324.88 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine is sourced from PubChem (CID 66878976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).