N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine

C12H23N3S3 — CID 113298908

IUPACN-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine
SMILESCCCC(NCC)C(CC)Sc1nnc(SC)s1
InChIInChI=1S/C12H23N3S3/c1-5-8-9(13-7-3)10(6-2)17-12-15-14-11(16-4)18-12/h9-10,13H,5-8H2,1-4H3
InChIKeyUDUSTJVXYXJRJV-UHFFFAOYSA-N
MW305.54 g/mol
LogP3.91
Rot. Bonds9

About N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine

N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine (PubChem CID 113298908) has the molecular formula C12H23N3S3 and a molecular weight of 305.54 g/mol. Its IUPAC name is N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine.

Molecular Properties

Compound NameN-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine
PubChem CID113298908
Molecular FormulaC12H23N3S3
Molecular Weight305.54 g/mol
Exact Mass305.11
IUPAC NameN-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine
SMILESCCCC(NCC)C(CC)Sc1nnc(SC)s1
InChIInChI=1S/C12H23N3S3/c1-5-8-9(13-7-3)10(6-2)17-12-15-14-11(16-4)18-12/h9-10,13H,5-8H2,1-4H3
InChIKeyUDUSTJVXYXJRJV-UHFFFAOYSA-N
XLogP3.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine
CID 115384185
N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
CID 65040959
N-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentan-2-amine
CID 115384098
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine
CID 115384110
N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-amine
CID 115383697
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine
CID 64648752
2-methylsulfanyl-5-propan-2-ylsulfanyl-1,3,4-thiadiazole
CID 20588041
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylheptan-4-amine
CID 64632499
3-(2,5-dichlorophenyl)sulfanyl-N-ethylheptan-4-amine
CID 64619681
3-(3-chlorophenyl)sulfanyl-N-ethylheptan-4-amine
CID 64632327
3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine
CID 115384115
5,5-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-3-amine
CID 113298607

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine?
The IUPAC name of N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine (CID 113298908) is N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine.
What is the SMILES notation for N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine?
The canonical SMILES for N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine is CCCC(NCC)C(CC)Sc1nnc(SC)s1.
What is the InChIKey of N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine?
The InChIKey is UDUSTJVXYXJRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S3/c1-5-8-9(13-7-3)10(6-2)17-12-15-14-11(16-4)18-12/h9-10,13H,5-8H2,1-4H3.
What are the key properties of N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine?
N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine has a molecular weight of 305.54 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine is sourced from PubChem (CID 113298908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).