1-iodopropan-2-ylcarbamothioic S-acid

C4H8INOS — CID 87488286

IUPAC1-iodopropan-2-ylcarbamothioic S-acid
SMILESCC(CI)NC(=O)S
InChIInChI=1S/C4H8INOS/c1-3(2-5)6-4(7)8/h3H,2H2,1H3,(H2,6,7,8)
InChIKeyTVYQHLLOJZWQMX-UHFFFAOYSA-N
MW245.09 g/mol
LogP1.45
Rot. Bonds2

About 1-iodopropan-2-ylcarbamothioic S-acid

1-iodopropan-2-ylcarbamothioic S-acid (PubChem CID 87488286) has the molecular formula C4H8INOS and a molecular weight of 245.09 g/mol. Its IUPAC name is 1-iodopropan-2-ylcarbamothioic S-acid.

Molecular Properties

Compound Name1-iodopropan-2-ylcarbamothioic S-acid
PubChem CID87488286
Molecular FormulaC4H8INOS
Molecular Weight245.09 g/mol
Exact Mass244.94
IUPAC Name1-iodopropan-2-ylcarbamothioic S-acid
SMILESCC(CI)NC(=O)S
InChIInChI=1S/C4H8INOS/c1-3(2-5)6-4(7)8/h3H,2H2,1H3,(H2,6,7,8)
InChIKeyTVYQHLLOJZWQMX-UHFFFAOYSA-N
XLogP1.45
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 1-iodopropan-2-ylcarbamothioic S-acid?
The IUPAC name of 1-iodopropan-2-ylcarbamothioic S-acid (CID 87488286) is 1-iodopropan-2-ylcarbamothioic S-acid.
What is the SMILES notation for 1-iodopropan-2-ylcarbamothioic S-acid?
The canonical SMILES for 1-iodopropan-2-ylcarbamothioic S-acid is CC(CI)NC(=O)S.
What is the InChIKey of 1-iodopropan-2-ylcarbamothioic S-acid?
The InChIKey is TVYQHLLOJZWQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8INOS/c1-3(2-5)6-4(7)8/h3H,2H2,1H3,(H2,6,7,8).
What are the key properties of 1-iodopropan-2-ylcarbamothioic S-acid?
1-iodopropan-2-ylcarbamothioic S-acid has a molecular weight of 245.09 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodopropan-2-ylcarbamothioic S-acid is sourced from PubChem (CID 87488286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).