1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine

C9H15N3S — CID 123553381

IUPAC1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine
SMILESNC1(c2nncs2)CCCCCC1
InChIInChI=1S/C9H15N3S/c10-9(8-12-11-7-13-8)5-3-1-2-4-6-9/h7H,1-6,10H2
InChIKeyJIGGUXAOHRWESD-UHFFFAOYSA-N
MW197.31 g/mol
LogP2.05
Rot. Bonds1

About 1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine

1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine (PubChem CID 123553381) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine.

Molecular Properties

Compound Name1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine
PubChem CID123553381
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine
SMILESNC1(c2nncs2)CCCCCC1
InChIInChI=1S/C9H15N3S/c10-9(8-12-11-7-13-8)5-3-1-2-4-6-9/h7H,1-6,10H2
InChIKeyJIGGUXAOHRWESD-UHFFFAOYSA-N
XLogP2.05
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine?
The IUPAC name of 1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine (CID 123553381) is 1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine.
What is the SMILES notation for 1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine?
The canonical SMILES for 1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine is NC1(c2nncs2)CCCCCC1.
What is the InChIKey of 1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine?
The InChIKey is JIGGUXAOHRWESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c10-9(8-12-11-7-13-8)5-3-1-2-4-6-9/h7H,1-6,10H2.
What are the key properties of 1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine?
1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine has a molecular weight of 197.31 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4-thiadiazol-2-yl)cycloheptan-1-amine is sourced from PubChem (CID 123553381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).