4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide

C12H19NS — CID 177414188

IUPAC4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide
SMILESC=CCN(CC=C)C(=S)CC=C(C)C
InChIInChI=1S/C12H19NS/c1-5-9-13(10-6-2)12(14)8-7-11(3)4/h5-7H,1-2,8-10H2,3-4H3
InChIKeyNHKHGJNCQYFJQC-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.34
Rot. Bonds6

About 4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide

4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide (PubChem CID 177414188) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide.

Molecular Properties

Compound Name4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide
PubChem CID177414188
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide
SMILESC=CCN(CC=C)C(=S)CC=C(C)C
InChIInChI=1S/C12H19NS/c1-5-9-13(10-6-2)12(14)8-7-11(3)4/h5-7H,1-2,8-10H2,3-4H3
InChIKeyNHKHGJNCQYFJQC-UHFFFAOYSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.34
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 4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide?
The IUPAC name of 4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide (CID 177414188) is 4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide.
What is the SMILES notation for 4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide?
The canonical SMILES for 4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide is C=CCN(CC=C)C(=S)CC=C(C)C.
What is the InChIKey of 4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide?
The InChIKey is NHKHGJNCQYFJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-5-9-13(10-6-2)12(14)8-7-11(3)4/h5-7H,1-2,8-10H2,3-4H3.
What are the key properties of 4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide?
4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide has a molecular weight of 209.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N,N-bis(prop-2-enyl)pent-3-enethioamide is sourced from PubChem (CID 177414188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).