methyl(propan-2-yl)carbamothioic S-acid

C5H11NOS — CID 21387845

IUPACmethyl(propan-2-yl)carbamothioic S-acid
SMILESCC(C)N(C)C(=O)S
InChIInChI=1S/C5H11NOS/c1-4(2)6(3)5(7)8/h4H,1-3H3,(H,7,8)
InChIKeyKNTBQFFJPIMXPK-UHFFFAOYSA-N
MW133.22 g/mol
LogP1.38
Rot. Bonds1

About methyl(propan-2-yl)carbamothioic S-acid

methyl(propan-2-yl)carbamothioic S-acid (PubChem CID 21387845) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is methyl(propan-2-yl)carbamothioic S-acid.

Molecular Properties

Compound Namemethyl(propan-2-yl)carbamothioic S-acid
PubChem CID21387845
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Namemethyl(propan-2-yl)carbamothioic S-acid
SMILESCC(C)N(C)C(=O)S
InChIInChI=1S/C5H11NOS/c1-4(2)6(3)5(7)8/h4H,1-3H3,(H,7,8)
InChIKeyKNTBQFFJPIMXPK-UHFFFAOYSA-N
XLogP1.38
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
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 methyl(propan-2-yl)carbamothioic S-acid?
The IUPAC name of methyl(propan-2-yl)carbamothioic S-acid (CID 21387845) is methyl(propan-2-yl)carbamothioic S-acid.
What is the SMILES notation for methyl(propan-2-yl)carbamothioic S-acid?
The canonical SMILES for methyl(propan-2-yl)carbamothioic S-acid is CC(C)N(C)C(=O)S.
What is the InChIKey of methyl(propan-2-yl)carbamothioic S-acid?
The InChIKey is KNTBQFFJPIMXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS/c1-4(2)6(3)5(7)8/h4H,1-3H3,(H,7,8).
What are the key properties of methyl(propan-2-yl)carbamothioic S-acid?
methyl(propan-2-yl)carbamothioic S-acid has a molecular weight of 133.22 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(propan-2-yl)carbamothioic S-acid is sourced from PubChem (CID 21387845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).