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

C11H21N3S3 — CID 115384115

IUPAC3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(CSc1nnc(SC)s1)C(C)C
InChIInChI=1S/C11H21N3S3/c1-5-6-12-9(8(2)3)7-16-11-14-13-10(15-4)17-11/h8-9,12H,5-7H2,1-4H3
InChIKeyZXHBAJZBZJJPPU-UHFFFAOYSA-N
MW291.51 g/mol
LogP3.38
Rot. Bonds8

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

3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine (PubChem CID 115384115) has the molecular formula C11H21N3S3 and a molecular weight of 291.51 g/mol. Its IUPAC name is 3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine
PubChem CID115384115
Molecular FormulaC11H21N3S3
Molecular Weight291.51 g/mol
Exact Mass291.09
IUPAC Name3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(CSc1nnc(SC)s1)C(C)C
InChIInChI=1S/C11H21N3S3/c1-5-6-12-9(8(2)3)7-16-11-14-13-10(15-4)17-11/h8-9,12H,5-7H2,1-4H3
InChIKeyZXHBAJZBZJJPPU-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine?
The IUPAC name of 3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine (CID 115384115) is 3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine.
What is the SMILES notation for 3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine?
The canonical SMILES for 3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine is CCCNC(CSc1nnc(SC)s1)C(C)C.
What is the InChIKey of 3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine?
The InChIKey is ZXHBAJZBZJJPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S3/c1-5-6-12-9(8(2)3)7-16-11-14-13-10(15-4)17-11/h8-9,12H,5-7H2,1-4H3.
What are the key properties of 3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine?
3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine has a molecular weight of 291.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine is sourced from PubChem (CID 115384115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).