3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine

C8H14N2S2 — CID 112640847

IUPAC3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine
SMILESCC(CCN)SCc1cncs1
InChIInChI=1S/C8H14N2S2/c1-7(2-3-9)11-5-8-4-10-6-12-8/h4,6-7H,2-3,5,9H2,1H3
InChIKeyYJWGZIKGOFBHSU-UHFFFAOYSA-N
MW202.35 g/mol
LogP2.11
Rot. Bonds5

About 3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine

3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine (PubChem CID 112640847) has the molecular formula C8H14N2S2 and a molecular weight of 202.35 g/mol. Its IUPAC name is 3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine
PubChem CID112640847
Molecular FormulaC8H14N2S2
Molecular Weight202.35 g/mol
Exact Mass202.06
IUPAC Name3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine
SMILESCC(CCN)SCc1cncs1
InChIInChI=1S/C8H14N2S2/c1-7(2-3-9)11-5-8-4-10-6-12-8/h4,6-7H,2-3,5,9H2,1H3
InChIKeyYJWGZIKGOFBHSU-UHFFFAOYSA-N
XLogP2.11
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine?
The IUPAC name of 3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine (CID 112640847) is 3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine.
What is the SMILES notation for 3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine?
The canonical SMILES for 3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine is CC(CCN)SCc1cncs1.
What is the InChIKey of 3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine?
The InChIKey is YJWGZIKGOFBHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S2/c1-7(2-3-9)11-5-8-4-10-6-12-8/h4,6-7H,2-3,5,9H2,1H3.
What are the key properties of 3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine?
3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine has a molecular weight of 202.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine is sourced from PubChem (CID 112640847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).