N-prop-2-enylbut-2-enethioamide

C7H11NS — CID 71417554

IUPACN-prop-2-enylbut-2-enethioamide
SMILESC=CCNC(=S)C=CC
InChIInChI=1S/C7H11NS/c1-3-5-7(9)8-6-4-2/h3-5H,2,6H2,1H3,(H,8,9)
InChIKeyPOWOOZKCYVENKE-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.67
Rot. Bonds3

About N-prop-2-enylbut-2-enethioamide

N-prop-2-enylbut-2-enethioamide (PubChem CID 71417554) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is N-prop-2-enylbut-2-enethioamide.

Molecular Properties

Compound NameN-prop-2-enylbut-2-enethioamide
PubChem CID71417554
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC NameN-prop-2-enylbut-2-enethioamide
SMILESC=CCNC(=S)C=CC
InChIInChI=1S/C7H11NS/c1-3-5-7(9)8-6-4-2/h3-5H,2,6H2,1H3,(H,8,9)
InChIKeyPOWOOZKCYVENKE-UHFFFAOYSA-N
XLogP1.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enylbut-2-enethioamide?
The IUPAC name of N-prop-2-enylbut-2-enethioamide (CID 71417554) is N-prop-2-enylbut-2-enethioamide.
What is the SMILES notation for N-prop-2-enylbut-2-enethioamide?
The canonical SMILES for N-prop-2-enylbut-2-enethioamide is C=CCNC(=S)C=CC.
What is the InChIKey of N-prop-2-enylbut-2-enethioamide?
The InChIKey is POWOOZKCYVENKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-3-5-7(9)8-6-4-2/h3-5H,2,6H2,1H3,(H,8,9).
What are the key properties of N-prop-2-enylbut-2-enethioamide?
N-prop-2-enylbut-2-enethioamide has a molecular weight of 141.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enylbut-2-enethioamide is sourced from PubChem (CID 71417554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).