propan-2-ylcarbamothioic S-acid

C4H9NOS — CID 13025506

IUPACpropan-2-ylcarbamothioic S-acid
SMILESCC(C)NC(=O)S
InChIInChI=1S/C4H9NOS/c1-3(2)5-4(6)7/h3H,1-2H3,(H2,5,6,7)
InChIKeyJKWONDKDFCXETQ-UHFFFAOYSA-N
MW119.19 g/mol
LogP1.03
Rot. Bonds1

About propan-2-ylcarbamothioic S-acid

propan-2-ylcarbamothioic S-acid (PubChem CID 13025506) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is propan-2-ylcarbamothioic S-acid.

Molecular Properties

Compound Namepropan-2-ylcarbamothioic S-acid
PubChem CID13025506
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC Namepropan-2-ylcarbamothioic S-acid
SMILESCC(C)NC(=O)S
InChIInChI=1S/C4H9NOS/c1-3(2)5-4(6)7/h3H,1-2H3,(H2,5,6,7)
InChIKeyJKWONDKDFCXETQ-UHFFFAOYSA-N
XLogP1.03
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 51.03
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 propan-2-ylcarbamothioic S-acid?
The IUPAC name of propan-2-ylcarbamothioic S-acid (CID 13025506) is propan-2-ylcarbamothioic S-acid.
What is the SMILES notation for propan-2-ylcarbamothioic S-acid?
The canonical SMILES for propan-2-ylcarbamothioic S-acid is CC(C)NC(=O)S.
What is the InChIKey of propan-2-ylcarbamothioic S-acid?
The InChIKey is JKWONDKDFCXETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c1-3(2)5-4(6)7/h3H,1-2H3,(H2,5,6,7).
What are the key properties of propan-2-ylcarbamothioic S-acid?
propan-2-ylcarbamothioic S-acid has a molecular weight of 119.19 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-ylcarbamothioic S-acid is sourced from PubChem (CID 13025506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).