N-but-2-enyl-2,2-dimethylpropanethioamide

C9H17NS — CID 123212198

IUPACN-but-2-enyl-2,2-dimethylpropanethioamide
SMILESCC=CCNC(=S)C(C)(C)C
InChIInChI=1S/C9H17NS/c1-5-6-7-10-8(11)9(2,3)4/h5-6H,7H2,1-4H3,(H,10,11)
InChIKeyOKZUMJIPJMMAFT-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.53
Rot. Bonds2

About N-but-2-enyl-2,2-dimethylpropanethioamide

N-but-2-enyl-2,2-dimethylpropanethioamide (PubChem CID 123212198) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N-but-2-enyl-2,2-dimethylpropanethioamide.

Molecular Properties

Compound NameN-but-2-enyl-2,2-dimethylpropanethioamide
PubChem CID123212198
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN-but-2-enyl-2,2-dimethylpropanethioamide
SMILESCC=CCNC(=S)C(C)(C)C
InChIInChI=1S/C9H17NS/c1-5-6-7-10-8(11)9(2,3)4/h5-6H,7H2,1-4H3,(H,10,11)
InChIKeyOKZUMJIPJMMAFT-UHFFFAOYSA-N
XLogP2.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-but-2-enyl-2,2-dimethylpropanethioamide?
The IUPAC name of N-but-2-enyl-2,2-dimethylpropanethioamide (CID 123212198) is N-but-2-enyl-2,2-dimethylpropanethioamide.
What is the SMILES notation for N-but-2-enyl-2,2-dimethylpropanethioamide?
The canonical SMILES for N-but-2-enyl-2,2-dimethylpropanethioamide is CC=CCNC(=S)C(C)(C)C.
What is the InChIKey of N-but-2-enyl-2,2-dimethylpropanethioamide?
The InChIKey is OKZUMJIPJMMAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-5-6-7-10-8(11)9(2,3)4/h5-6H,7H2,1-4H3,(H,10,11).
What are the key properties of N-but-2-enyl-2,2-dimethylpropanethioamide?
N-but-2-enyl-2,2-dimethylpropanethioamide has a molecular weight of 171.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-enyl-2,2-dimethylpropanethioamide is sourced from PubChem (CID 123212198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).