3-(thian-3-ylidene)propan-1-amine

C8H15NS — CID 76997019

IUPAC3-(thian-3-ylidene)propan-1-amine
SMILESNCCC=C1CCCSC1
InChIInChI=1S/C8H15NS/c9-5-1-3-8-4-2-6-10-7-8/h3H,1-2,4-7,9H2
InChIKeyCGJKIXQFWIUQNR-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.79
Rot. Bonds2

About 3-(thian-3-ylidene)propan-1-amine

3-(thian-3-ylidene)propan-1-amine (PubChem CID 76997019) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 3-(thian-3-ylidene)propan-1-amine.

Molecular Properties

Compound Name3-(thian-3-ylidene)propan-1-amine
PubChem CID76997019
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name3-(thian-3-ylidene)propan-1-amine
SMILESNCCC=C1CCCSC1
InChIInChI=1S/C8H15NS/c9-5-1-3-8-4-2-6-10-7-8/h3H,1-2,4-7,9H2
InChIKeyCGJKIXQFWIUQNR-UHFFFAOYSA-N
XLogP1.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-3-ylidene)propan-1-amine?
The IUPAC name of 3-(thian-3-ylidene)propan-1-amine (CID 76997019) is 3-(thian-3-ylidene)propan-1-amine.
What is the SMILES notation for 3-(thian-3-ylidene)propan-1-amine?
The canonical SMILES for 3-(thian-3-ylidene)propan-1-amine is NCCC=C1CCCSC1.
What is the InChIKey of 3-(thian-3-ylidene)propan-1-amine?
The InChIKey is CGJKIXQFWIUQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c9-5-1-3-8-4-2-6-10-7-8/h3H,1-2,4-7,9H2.
What are the key properties of 3-(thian-3-ylidene)propan-1-amine?
3-(thian-3-ylidene)propan-1-amine has a molecular weight of 157.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-3-ylidene)propan-1-amine is sourced from PubChem (CID 76997019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).