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

C11H17NO2S2 — CID 71364444

IUPAC2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid
SMILESC=CCN(CC=C)C(=S)SC(C)(C)C(=O)O
InChIInChI=1S/C11H17NO2S2/c1-5-7-12(8-6-2)10(15)16-11(3,4)9(13)14/h5-6H,1-2,7-8H2,3-4H3,(H,13,14)
InChIKeyYJIGLYXSGUKUCZ-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.54
Rot. Bonds6

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

2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid (PubChem CID 71364444) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid
PubChem CID71364444
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid
SMILESC=CCN(CC=C)C(=S)SC(C)(C)C(=O)O
InChIInChI=1S/C11H17NO2S2/c1-5-7-12(8-6-2)10(15)16-11(3,4)9(13)14/h5-6H,1-2,7-8H2,3-4H3,(H,13,14)
InChIKeyYJIGLYXSGUKUCZ-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.54
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

methyl bis(prop-2-enyl)carbamothioylsulfanylformate
CID 15611714
3-[ethyl(prop-2-enyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821512
2-[1-(diethylamino)ethenylsulfanyl]-2-methylpropanoic acid
CID 139527528
but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride
CID 159644136
ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate
CID 50941724
N,N-bis(prop-2-enyl)carbamoyl fluoride
CID 21354913
(Z)-2-[bis(prop-2-enyl)amino]but-2-enedioic acid
CID 87691672
5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 55157304
2-[bis(prop-2-enyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390269
(Z)-3-[bis(prop-2-enyl)amino]but-2-enoic acid
CID 21432845
2-bromo-N-ethyl-2-methyl-N-prop-2-enylpropanamide
CID 114329005
2-amino-3,3-dimethyl-N,N-bis(prop-2-enyl)butanamide
CID 76892270

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid (CID 71364444) is 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid is C=CCN(CC=C)C(=S)SC(C)(C)C(=O)O.
What is the InChIKey of 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid?
The InChIKey is YJIGLYXSGUKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-5-7-12(8-6-2)10(15)16-11(3,4)9(13)14/h5-6H,1-2,7-8H2,3-4H3,(H,13,14).
What are the key properties of 2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid?
2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid has a molecular weight of 259.40 g/mol, XLogP of 2.54, 6 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-methylpropanoic acid is sourced from PubChem (CID 71364444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).