2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid

C12H19NO2S2 — CID 102254141

IUPAC2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid
SMILESC=CCN(CC=C)C(=S)SC(C)(CC)C(=O)O
InChIInChI=1S/C12H19NO2S2/c1-5-8-13(9-6-2)11(16)17-12(4,7-3)10(14)15/h5-6H,1-2,7-9H2,3-4H3,(H,14,15)
InChIKeyBLLMFHNQSHRXSH-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.93
Rot. Bonds7

About 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid

2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid (PubChem CID 102254141) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid
PubChem CID102254141
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid
SMILESC=CCN(CC=C)C(=S)SC(C)(CC)C(=O)O
InChIInChI=1S/C12H19NO2S2/c1-5-8-13(9-6-2)11(16)17-12(4,7-3)10(14)15/h5-6H,1-2,7-9H2,3-4H3,(H,14,15)
InChIKeyBLLMFHNQSHRXSH-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylcarbamothioylsulfanyl)-2-methylbutanoic acid
CID 59789612
2-{[Di(prop-2-en-1-yl)carbamothioyl]sulfanyl}-2-methylpropanoic acid
CID 71364444

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid?
The IUPAC name of 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid (CID 102254141) is 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid is C=CCN(CC=C)C(=S)SC(C)(CC)C(=O)O.
What is the InChIKey of 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid?
The InChIKey is BLLMFHNQSHRXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-5-8-13(9-6-2)11(16)17-12(4,7-3)10(14)15/h5-6H,1-2,7-9H2,3-4H3,(H,14,15).
What are the key properties of 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid?
2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid has a molecular weight of 273.42 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid is sourced from PubChem (CID 102254141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).