carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one

C8H14N2OS2 — CID 175478973

IUPACcarbamodithioic acid;1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CCCC1=O.NC(=S)S
InChIInChI=1S/C7H11NO.CH3NS2/c1-2-5-8-6-3-4-7(8)9;2-1(3)4/h2H,1,3-6H2;(H3,2,3,4)
InChIKeyBPZGREVRQHDRMX-UHFFFAOYSA-N
MW218.35 g/mol
LogP0.95
Rot. Bonds2

About carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one

carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one (PubChem CID 175478973) has the molecular formula C8H14N2OS2 and a molecular weight of 218.35 g/mol. Its IUPAC name is carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Namecarbamodithioic acid;1-prop-2-enylpyrrolidin-2-one
PubChem CID175478973
Molecular FormulaC8H14N2OS2
Molecular Weight218.35 g/mol
Exact Mass218.05
IUPAC Namecarbamodithioic acid;1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CCCC1=O.NC(=S)S
InChIInChI=1S/C7H11NO.CH3NS2/c1-2-5-8-6-3-4-7(8)9;2-1(3)4/h2H,1,3-6H2;(H3,2,3,4)
InChIKeyBPZGREVRQHDRMX-UHFFFAOYSA-N
XLogP0.95
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;1-prop-2-enylpyrrolidin-2-one
CID 174828980
1-(3-aminoprop-2-enyl)pyrrolidin-2-one
CID 67120003
1-[(E)-3-aminoprop-2-enyl]pyrrolidin-2-one
CID 87276105
2-(2-oxopyrrolidin-1-yl)ethanethioic S-acid
CID 57303794
1-(3-aminoprop-2-enyl)piperidin-2-one
CID 67823451
1-but-3-enylpiperidin-2-one
CID 14225189
2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid
CID 77100831
1-(1-aminoethenyl)pyrrolidin-2-one
CID 18740015
1-ethylpyrrolidin-2-one;hydrazine
CID 159147234
2-(2-oxopyrrolidin-1-yl)ethanimidamide
CID 11971110
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
1-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]pyrrolidin-2-one
CID 111116377

Frequently Asked Questions

What is the IUPAC name of carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one (CID 175478973) is carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one is C=CCN1CCCC1=O.NC(=S)S.
What is the InChIKey of carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one?
The InChIKey is BPZGREVRQHDRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.CH3NS2/c1-2-5-8-6-3-4-7(8)9;2-1(3)4/h2H,1,3-6H2;(H3,2,3,4).
What are the key properties of carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one?
carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one has a molecular weight of 218.35 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 175478973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).