5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C14H20N4OS2 — CID 63736966

IUPAC5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(SCCCOc2ccc(CN)cc2)s1
InChIInChI=1S/C14H20N4OS2/c1-18(2)13-16-17-14(21-13)20-9-3-8-19-12-6-4-11(10-15)5-7-12/h4-7H,3,8-10,15H2,1-2H3
InChIKeyMULSJMACROOVAH-UHFFFAOYSA-N
MW324.48 g/mol
LogP2.62
Rot. Bonds8

About 5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 63736966) has the molecular formula C14H20N4OS2 and a molecular weight of 324.48 g/mol. Its IUPAC name is 5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID63736966
Molecular FormulaC14H20N4OS2
Molecular Weight324.48 g/mol
Exact Mass324.11
IUPAC Name5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(SCCCOc2ccc(CN)cc2)s1
InChIInChI=1S/C14H20N4OS2/c1-18(2)13-16-17-14(21-13)20-9-3-8-19-12-6-4-11(10-15)5-7-12/h4-7H,3,8-10,15H2,1-2H3
InChIKeyMULSJMACROOVAH-UHFFFAOYSA-N
XLogP2.62
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738508
5-[[4-(aminomethyl)-2-chlorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 102669150
2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine
CID 115383238
[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine
CID 43530185
[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine
CID 63857035
[4-(3-propylsulfanylpropoxy)phenyl]methanamine
CID 43530070
5-[2-(2-aminophenyl)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737804
5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 24501218
N,N-dimethyl-5-[4-(propan-2-ylamino)butylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 63736821
[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
CID 62804971
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
2-[2-[4-(aminomethyl)phenoxy]ethoxy]-N,N-dimethylethanamine
CID 62460192

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 63736966) is 5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CN(C)c1nnc(SCCCOc2ccc(CN)cc2)s1.
What is the InChIKey of 5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is MULSJMACROOVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS2/c1-18(2)13-16-17-14(21-13)20-9-3-8-19-12-6-4-11(10-15)5-7-12/h4-7H,3,8-10,15H2,1-2H3.
What are the key properties of 5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 324.48 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 63736966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).