N-(thiophen-2-ylsulfanylmethyl)propan-1-amine

C8H13NS2 — CID 66909473

IUPACN-(thiophen-2-ylsulfanylmethyl)propan-1-amine
SMILESCCCNCSc1cccs1
InChIInChI=1S/C8H13NS2/c1-2-5-9-7-11-8-4-3-6-10-8/h3-4,6,9H,2,5,7H2,1H3
InChIKeyCAFWNENXPVTEJW-UHFFFAOYSA-N
MW187.33 g/mol
LogP2.80
Rot. Bonds5

About N-(thiophen-2-ylsulfanylmethyl)propan-1-amine

N-(thiophen-2-ylsulfanylmethyl)propan-1-amine (PubChem CID 66909473) has the molecular formula C8H13NS2 and a molecular weight of 187.33 g/mol. Its IUPAC name is N-(thiophen-2-ylsulfanylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-(thiophen-2-ylsulfanylmethyl)propan-1-amine
PubChem CID66909473
Molecular FormulaC8H13NS2
Molecular Weight187.33 g/mol
Exact Mass187.05
IUPAC NameN-(thiophen-2-ylsulfanylmethyl)propan-1-amine
SMILESCCCNCSc1cccs1
InChIInChI=1S/C8H13NS2/c1-2-5-9-7-11-8-4-3-6-10-8/h3-4,6,9H,2,5,7H2,1H3
InChIKeyCAFWNENXPVTEJW-UHFFFAOYSA-N
XLogP2.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylsulfanylmethyl)propan-1-amine?
The IUPAC name of N-(thiophen-2-ylsulfanylmethyl)propan-1-amine (CID 66909473) is N-(thiophen-2-ylsulfanylmethyl)propan-1-amine.
What is the SMILES notation for N-(thiophen-2-ylsulfanylmethyl)propan-1-amine?
The canonical SMILES for N-(thiophen-2-ylsulfanylmethyl)propan-1-amine is CCCNCSc1cccs1.
What is the InChIKey of N-(thiophen-2-ylsulfanylmethyl)propan-1-amine?
The InChIKey is CAFWNENXPVTEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS2/c1-2-5-9-7-11-8-4-3-6-10-8/h3-4,6,9H,2,5,7H2,1H3.
What are the key properties of N-(thiophen-2-ylsulfanylmethyl)propan-1-amine?
N-(thiophen-2-ylsulfanylmethyl)propan-1-amine has a molecular weight of 187.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylsulfanylmethyl)propan-1-amine is sourced from PubChem (CID 66909473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).