1-(prop-2-enylamino)butane-1-thiol

C7H15NS — CID 88706679

IUPAC1-(prop-2-enylamino)butane-1-thiol
SMILESC=CCNC(S)CCC
InChIInChI=1S/C7H15NS/c1-3-5-7(9)8-6-4-2/h4,7-9H,2-3,5-6H2,1H3
InChIKeyGRHNEQCFCCHXAW-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.82
Rot. Bonds5

About 1-(prop-2-enylamino)butane-1-thiol

1-(prop-2-enylamino)butane-1-thiol (PubChem CID 88706679) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 1-(prop-2-enylamino)butane-1-thiol.

Molecular Properties

Compound Name1-(prop-2-enylamino)butane-1-thiol
PubChem CID88706679
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name1-(prop-2-enylamino)butane-1-thiol
SMILESC=CCNC(S)CCC
InChIInChI=1S/C7H15NS/c1-3-5-7(9)8-6-4-2/h4,7-9H,2-3,5-6H2,1H3
InChIKeyGRHNEQCFCCHXAW-UHFFFAOYSA-N
XLogP1.82
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enylamino)butane-1-thiol?
The IUPAC name of 1-(prop-2-enylamino)butane-1-thiol (CID 88706679) is 1-(prop-2-enylamino)butane-1-thiol.
What is the SMILES notation for 1-(prop-2-enylamino)butane-1-thiol?
The canonical SMILES for 1-(prop-2-enylamino)butane-1-thiol is C=CCNC(S)CCC.
What is the InChIKey of 1-(prop-2-enylamino)butane-1-thiol?
The InChIKey is GRHNEQCFCCHXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-3-5-7(9)8-6-4-2/h4,7-9H,2-3,5-6H2,1H3.
What are the key properties of 1-(prop-2-enylamino)butane-1-thiol?
1-(prop-2-enylamino)butane-1-thiol has a molecular weight of 145.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylamino)butane-1-thiol is sourced from PubChem (CID 88706679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).