N,N-bis(prop-2-enyl)propanethioamide

C9H15NS — CID 53248091

IUPACN,N-bis(prop-2-enyl)propanethioamide
SMILESC=CCN(CC=C)C(=S)CC
InChIInChI=1S/C9H15NS/c1-4-7-10(8-5-2)9(11)6-3/h4-5H,1-2,6-8H2,3H3
InChIKeySKIRXBVDZUKRQE-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.40
Rot. Bonds5

About N,N-bis(prop-2-enyl)propanethioamide

N,N-bis(prop-2-enyl)propanethioamide (PubChem CID 53248091) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is N,N-bis(prop-2-enyl)propanethioamide.

Molecular Properties

Compound NameN,N-bis(prop-2-enyl)propanethioamide
PubChem CID53248091
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC NameN,N-bis(prop-2-enyl)propanethioamide
SMILESC=CCN(CC=C)C(=S)CC
InChIInChI=1S/C9H15NS/c1-4-7-10(8-5-2)9(11)6-3/h4-5H,1-2,6-8H2,3H3
InChIKeySKIRXBVDZUKRQE-UHFFFAOYSA-N
XLogP2.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(prop-2-enyl)propanethioamide?
The IUPAC name of N,N-bis(prop-2-enyl)propanethioamide (CID 53248091) is N,N-bis(prop-2-enyl)propanethioamide.
What is the SMILES notation for N,N-bis(prop-2-enyl)propanethioamide?
The canonical SMILES for N,N-bis(prop-2-enyl)propanethioamide is C=CCN(CC=C)C(=S)CC.
What is the InChIKey of N,N-bis(prop-2-enyl)propanethioamide?
The InChIKey is SKIRXBVDZUKRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-7-10(8-5-2)9(11)6-3/h4-5H,1-2,6-8H2,3H3.
What are the key properties of N,N-bis(prop-2-enyl)propanethioamide?
N,N-bis(prop-2-enyl)propanethioamide has a molecular weight of 169.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(prop-2-enyl)propanethioamide is sourced from PubChem (CID 53248091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).