4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine

C13H23N3S3 — CID 115384222

IUPAC4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine
SMILESCSc1nnc(SC2CC(C(C)(C)C)CCC2N)s1
InChIInChI=1S/C13H23N3S3/c1-13(2,3)8-5-6-9(14)10(7-8)18-12-16-15-11(17-4)19-12/h8-10H,5-7,14H2,1-4H3
InChIKeyPGYSJCNHZUQXFY-UHFFFAOYSA-N
MW317.55 g/mol
LogP3.89
Rot. Bonds3

About 4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine

4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine (PubChem CID 115384222) has the molecular formula C13H23N3S3 and a molecular weight of 317.55 g/mol. Its IUPAC name is 4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine
PubChem CID115384222
Molecular FormulaC13H23N3S3
Molecular Weight317.55 g/mol
Exact Mass317.11
IUPAC Name4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine
SMILESCSc1nnc(SC2CC(C(C)(C)C)CCC2N)s1
InChIInChI=1S/C13H23N3S3/c1-13(2,3)8-5-6-9(14)10(7-8)18-12-16-15-11(17-4)19-12/h8-10H,5-7,14H2,1-4H3
InChIKeyPGYSJCNHZUQXFY-UHFFFAOYSA-N
XLogP3.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine (CID 115384222) is 4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine is CSc1nnc(SC2CC(C(C)(C)C)CCC2N)s1.
What is the InChIKey of 4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine?
The InChIKey is PGYSJCNHZUQXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S3/c1-13(2,3)8-5-6-9(14)10(7-8)18-12-16-15-11(17-4)19-12/h8-10H,5-7,14H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine?
4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine has a molecular weight of 317.55 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine is sourced from PubChem (CID 115384222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).