tert-butylcarbamothioic S-acid

C5H11NOS — CID 10394051

IUPACtert-butylcarbamothioic S-acid
SMILESCC(C)(C)NC(=O)S
InChIInChI=1S/C5H11NOS/c1-5(2,3)6-4(7)8/h1-3H3,(H2,6,7,8)
InChIKeyOGPGHEYPFKKJPK-UHFFFAOYSA-N
MW133.22 g/mol
LogP1.42
Rot. Bonds

About tert-butylcarbamothioic S-acid

tert-butylcarbamothioic S-acid (PubChem CID 10394051) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is tert-butylcarbamothioic S-acid.

Molecular Properties

Compound Nametert-butylcarbamothioic S-acid
PubChem CID10394051
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Nametert-butylcarbamothioic S-acid
SMILESCC(C)(C)NC(=O)S
InChIInChI=1S/C5H11NOS/c1-5(2,3)6-4(7)8/h1-3H3,(H2,6,7,8)
InChIKeyOGPGHEYPFKKJPK-UHFFFAOYSA-N
XLogP1.42
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylcarbamothioic S-acid?
The IUPAC name of tert-butylcarbamothioic S-acid (CID 10394051) is tert-butylcarbamothioic S-acid.
What is the SMILES notation for tert-butylcarbamothioic S-acid?
The canonical SMILES for tert-butylcarbamothioic S-acid is CC(C)(C)NC(=O)S.
What is the InChIKey of tert-butylcarbamothioic S-acid?
The InChIKey is OGPGHEYPFKKJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS/c1-5(2,3)6-4(7)8/h1-3H3,(H2,6,7,8).
What are the key properties of tert-butylcarbamothioic S-acid?
tert-butylcarbamothioic S-acid has a molecular weight of 133.22 g/mol, XLogP of 1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcarbamothioic S-acid is sourced from PubChem (CID 10394051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).