N,3-dimethylbut-3-enethioamide

C6H11NS — CID 134906441

IUPACN,3-dimethylbut-3-enethioamide
SMILESC=C(C)CC(=S)NC
InChIInChI=1S/C6H11NS/c1-5(2)4-6(8)7-3/h1,4H2,2-3H3,(H,7,8)
InChIKeyUAMWMGUNQGKXSN-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.50
Rot. Bonds2

About N,3-dimethylbut-3-enethioamide

N,3-dimethylbut-3-enethioamide (PubChem CID 134906441) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is N,3-dimethylbut-3-enethioamide.

Molecular Properties

Compound NameN,3-dimethylbut-3-enethioamide
PubChem CID134906441
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC NameN,3-dimethylbut-3-enethioamide
SMILESC=C(C)CC(=S)NC
InChIInChI=1S/C6H11NS/c1-5(2)4-6(8)7-3/h1,4H2,2-3H3,(H,7,8)
InChIKeyUAMWMGUNQGKXSN-UHFFFAOYSA-N
XLogP1.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.50
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,3-dimethylbut-3-enethioamide?
The IUPAC name of N,3-dimethylbut-3-enethioamide (CID 134906441) is N,3-dimethylbut-3-enethioamide.
What is the SMILES notation for N,3-dimethylbut-3-enethioamide?
The canonical SMILES for N,3-dimethylbut-3-enethioamide is C=C(C)CC(=S)NC.
What is the InChIKey of N,3-dimethylbut-3-enethioamide?
The InChIKey is UAMWMGUNQGKXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-5(2)4-6(8)7-3/h1,4H2,2-3H3,(H,7,8).
What are the key properties of N,3-dimethylbut-3-enethioamide?
N,3-dimethylbut-3-enethioamide has a molecular weight of 129.23 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethylbut-3-enethioamide is sourced from PubChem (CID 134906441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).