5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C13H26N4S2 — CID 63736653

IUPAC5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCCCCCC(C)NCCSc1nnc(N(C)C)s1
InChIInChI=1S/C13H26N4S2/c1-5-6-7-8-11(2)14-9-10-18-13-16-15-12(19-13)17(3)4/h11,14H,5-10H2,1-4H3
InChIKeyWIYVAIDABFIQOV-UHFFFAOYSA-N
MW302.51 g/mol
LogP3.25
Rot. Bonds10

About 5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 63736653) has the molecular formula C13H26N4S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID63736653
Molecular FormulaC13H26N4S2
Molecular Weight302.51 g/mol
Exact Mass302.16
IUPAC Name5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCCCCCC(C)NCCSc1nnc(N(C)C)s1
InChIInChI=1S/C13H26N4S2/c1-5-6-7-8-11(2)14-9-10-18-13-16-15-12(19-13)17(3)4/h11,14H,5-10H2,1-4H3
InChIKeyWIYVAIDABFIQOV-UHFFFAOYSA-N
XLogP3.25
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 63736653) is 5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CCCCCC(C)NCCSc1nnc(N(C)C)s1.
What is the InChIKey of 5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is WIYVAIDABFIQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S2/c1-5-6-7-8-11(2)14-9-10-18-13-16-15-12(19-13)17(3)4/h11,14H,5-10H2,1-4H3.
What are the key properties of 5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 302.51 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(heptan-2-ylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 63736653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).