3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine

C8H14N2S2 — CID 66219056

IUPAC3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine
SMILESCc1ncc(CSCCCN)s1
InChIInChI=1S/C8H14N2S2/c1-7-10-5-8(12-7)6-11-4-2-3-9/h5H,2-4,6,9H2,1H3
InChIKeyKBCLKGQBKYAJMT-UHFFFAOYSA-N
MW202.35 g/mol
LogP2.03
Rot. Bonds5

About 3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine

3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine (PubChem CID 66219056) has the molecular formula C8H14N2S2 and a molecular weight of 202.35 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine
PubChem CID66219056
Molecular FormulaC8H14N2S2
Molecular Weight202.35 g/mol
Exact Mass202.06
IUPAC Name3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine
SMILESCc1ncc(CSCCCN)s1
InChIInChI=1S/C8H14N2S2/c1-7-10-5-8(12-7)6-11-4-2-3-9/h5H,2-4,6,9H2,1H3
InChIKeyKBCLKGQBKYAJMT-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine (CID 66219056) is 3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine is Cc1ncc(CSCCCN)s1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine?
The InChIKey is KBCLKGQBKYAJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S2/c1-7-10-5-8(12-7)6-11-4-2-3-9/h5H,2-4,6,9H2,1H3.
What are the key properties of 3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine?
3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine has a molecular weight of 202.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66219056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).