carbamodithioic acid;1,3-dihydropyrrol-2-one

C5H8N2OS2 — CID 87774451

IUPACcarbamodithioic acid;1,3-dihydropyrrol-2-one
SMILESNC(=S)S.O=C1CC=CN1
InChIInChI=1S/C4H5NO.CH3NS2/c6-4-2-1-3-5-4;2-1(3)4/h1,3H,2H2,(H,5,6);(H3,2,3,4)
InChIKeyJWHISIKBZBKADM-UHFFFAOYSA-N
MW176.27 g/mol
LogP0.18
Rot. Bonds

About carbamodithioic acid;1,3-dihydropyrrol-2-one

carbamodithioic acid;1,3-dihydropyrrol-2-one (PubChem CID 87774451) has the molecular formula C5H8N2OS2 and a molecular weight of 176.27 g/mol. Its IUPAC name is carbamodithioic acid;1,3-dihydropyrrol-2-one.

Molecular Properties

Compound Namecarbamodithioic acid;1,3-dihydropyrrol-2-one
PubChem CID87774451
Molecular FormulaC5H8N2OS2
Molecular Weight176.27 g/mol
Exact Mass176.01
IUPAC Namecarbamodithioic acid;1,3-dihydropyrrol-2-one
SMILESNC(=S)S.O=C1CC=CN1
InChIInChI=1S/C4H5NO.CH3NS2/c6-4-2-1-3-5-4;2-1(3)4/h1,3H,2H2,(H,5,6);(H3,2,3,4)
InChIKeyJWHISIKBZBKADM-UHFFFAOYSA-N
XLogP0.18
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.27
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamodithioic acid;1,3-dihydropyrrol-2-one?
The IUPAC name of carbamodithioic acid;1,3-dihydropyrrol-2-one (CID 87774451) is carbamodithioic acid;1,3-dihydropyrrol-2-one.
What is the SMILES notation for carbamodithioic acid;1,3-dihydropyrrol-2-one?
The canonical SMILES for carbamodithioic acid;1,3-dihydropyrrol-2-one is NC(=S)S.O=C1CC=CN1.
What is the InChIKey of carbamodithioic acid;1,3-dihydropyrrol-2-one?
The InChIKey is JWHISIKBZBKADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO.CH3NS2/c6-4-2-1-3-5-4;2-1(3)4/h1,3H,2H2,(H,5,6);(H3,2,3,4).
What are the key properties of carbamodithioic acid;1,3-dihydropyrrol-2-one?
carbamodithioic acid;1,3-dihydropyrrol-2-one has a molecular weight of 176.27 g/mol, XLogP of 0.18, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;1,3-dihydropyrrol-2-one is sourced from PubChem (CID 87774451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).