(E)-1-(propylamino)prop-1-ene-2-thiol

C6H13NS — CID 146333515

IUPAC(E)-1-(propylamino)prop-1-ene-2-thiol
SMILESCCCN/C=C(\C)S
InChIInChI=1S/C6H13NS/c1-3-4-7-5-6(2)8/h5,7-8H,3-4H2,1-2H3/b6-5+
InChIKeyVMGPXCZTQXGTOL-AATRIKPKSA-N
MW131.24 g/mol
LogP1.78
Rot. Bonds3

About (E)-1-(propylamino)prop-1-ene-2-thiol

(E)-1-(propylamino)prop-1-ene-2-thiol (PubChem CID 146333515) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is (E)-1-(propylamino)prop-1-ene-2-thiol.

Molecular Properties

Compound Name(E)-1-(propylamino)prop-1-ene-2-thiol
PubChem CID146333515
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name(E)-1-(propylamino)prop-1-ene-2-thiol
SMILESCCCN/C=C(\C)S
InChIInChI=1S/C6H13NS/c1-3-4-7-5-6(2)8/h5,7-8H,3-4H2,1-2H3/b6-5+
InChIKeyVMGPXCZTQXGTOL-AATRIKPKSA-N
XLogP1.78
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(propylamino)prop-1-ene-2-thiol?
The IUPAC name of (E)-1-(propylamino)prop-1-ene-2-thiol (CID 146333515) is (E)-1-(propylamino)prop-1-ene-2-thiol.
What is the SMILES notation for (E)-1-(propylamino)prop-1-ene-2-thiol?
The canonical SMILES for (E)-1-(propylamino)prop-1-ene-2-thiol is CCCN/C=C(\C)S.
What is the InChIKey of (E)-1-(propylamino)prop-1-ene-2-thiol?
The InChIKey is VMGPXCZTQXGTOL-AATRIKPKSA-N. The full InChI is InChI=1S/C6H13NS/c1-3-4-7-5-6(2)8/h5,7-8H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-1-(propylamino)prop-1-ene-2-thiol?
(E)-1-(propylamino)prop-1-ene-2-thiol has a molecular weight of 131.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(propylamino)prop-1-ene-2-thiol is sourced from PubChem (CID 146333515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).