N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine

C13H26N4S2 — CID 106808121

IUPACN,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCNC(CC)CCCSc1nnc(N(C)C)s1
InChIInChI=1S/C13H26N4S2/c1-5-9-14-11(6-2)8-7-10-18-13-16-15-12(19-13)17(3)4/h11,14H,5-10H2,1-4H3
InChIKeyXLNULYZYPHDBHZ-UHFFFAOYSA-N
MW302.51 g/mol
LogP3.25
Rot. Bonds10

About N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine

N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 106808121) has the molecular formula C13H26N4S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID106808121
Molecular FormulaC13H26N4S2
Molecular Weight302.51 g/mol
Exact Mass302.16
IUPAC NameN,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCNC(CC)CCCSc1nnc(N(C)C)s1
InChIInChI=1S/C13H26N4S2/c1-5-9-14-11(6-2)8-7-10-18-13-16-15-12(19-13)17(3)4/h11,14H,5-10H2,1-4H3
InChIKeyXLNULYZYPHDBHZ-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 N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 106808121) is N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine is CCCNC(CC)CCCSc1nnc(N(C)C)s1.
What is the InChIKey of N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is XLNULYZYPHDBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S2/c1-5-9-14-11(6-2)8-7-10-18-13-16-15-12(19-13)17(3)4/h11,14H,5-10H2,1-4H3.
What are the key properties of N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine?
N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-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 N,N-dimethyl-5-[4-(propylamino)hexylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106808121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).