2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid

C11H21NO2S2 — CID 165352162

IUPAC2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid
SMILESCC(C)CN(CC(C)C)C(=S)SCC(=O)O
InChIInChI=1S/C11H21NO2S2/c1-8(2)5-12(6-9(3)4)11(15)16-7-10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyXHVGLAQYOGNWRB-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.70
Rot. Bonds6

About 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid

2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid (PubChem CID 165352162) has the molecular formula C11H21NO2S2 and a molecular weight of 263.43 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid
PubChem CID165352162
Molecular FormulaC11H21NO2S2
Molecular Weight263.43 g/mol
Exact Mass263.10
IUPAC Name2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid
SMILESCC(C)CN(CC(C)C)C(=S)SCC(=O)O
InChIInChI=1S/C11H21NO2S2/c1-8(2)5-12(6-9(3)4)11(15)16-7-10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyXHVGLAQYOGNWRB-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(((Diethylamino)thioxomethyl)thio)acetic acid
CID 73376
3-(Diethylcarbamothioylsulfanyl)propanoic acid
CID 9484277
3-[Butylsulfanylcarbothioyl(ethyl)amino]propanoic acid
CID 19378353
acetic acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
CID 21896365
2-[(Diethylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 24906037
2-[(Dibutylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660072
Methyl 3-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
CID 138737545
{[(Dibutylamino)carbothioyl]sulfanyl}acetic acid
CID 2802079
(2S)-2-(diethylcarbamothioylsulfanyl)propanoic acid
CID 9484279
(2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid
CID 9484282
2-(Diethylcarbamothioylsulfanyl)propanoic acid
CID 13620672
{[Bis(2-methylpropyl)carbamoyl]sulfanyl}acetic acid
CID 71392400

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid?
The IUPAC name of 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid (CID 165352162) is 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid.
What is the SMILES notation for 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid?
The canonical SMILES for 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid is CC(C)CN(CC(C)C)C(=S)SCC(=O)O.
What is the InChIKey of 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid?
The InChIKey is XHVGLAQYOGNWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S2/c1-8(2)5-12(6-9(3)4)11(15)16-7-10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid?
2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid has a molecular weight of 263.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetic acid is sourced from PubChem (CID 165352162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).