propyl carbamodithioate;1H-pyrimidine-2,4-dione

C8H13N3O2S2 — CID 158079021

IUPACpropyl carbamodithioate;1H-pyrimidine-2,4-dione
SMILESCCCSC(N)=S.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C4H4N2O2.C4H9NS2/c7-3-1-2-5-4(8)6-3;1-2-3-7-4(5)6/h1-2H,(H2,5,6,7,8);2-3H2,1H3,(H2,5,6)
InChIKeyFMSKLWCWKAZHJC-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.44
Rot. Bonds2

About propyl carbamodithioate;1H-pyrimidine-2,4-dione

propyl carbamodithioate;1H-pyrimidine-2,4-dione (PubChem CID 158079021) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is propyl carbamodithioate;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Namepropyl carbamodithioate;1H-pyrimidine-2,4-dione
PubChem CID158079021
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Namepropyl carbamodithioate;1H-pyrimidine-2,4-dione
SMILESCCCSC(N)=S.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C4H4N2O2.C4H9NS2/c7-3-1-2-5-4(8)6-3;1-2-3-7-4(5)6/h1-2H,(H2,5,6,7,8);2-3H2,1H3,(H2,5,6)
InChIKeyFMSKLWCWKAZHJC-UHFFFAOYSA-N
XLogP0.44
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl carbamodithioate;1H-pyrimidine-2,4-dione?
The IUPAC name of propyl carbamodithioate;1H-pyrimidine-2,4-dione (CID 158079021) is propyl carbamodithioate;1H-pyrimidine-2,4-dione.
What is the SMILES notation for propyl carbamodithioate;1H-pyrimidine-2,4-dione?
The canonical SMILES for propyl carbamodithioate;1H-pyrimidine-2,4-dione is CCCSC(N)=S.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of propyl carbamodithioate;1H-pyrimidine-2,4-dione?
The InChIKey is FMSKLWCWKAZHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2.C4H9NS2/c7-3-1-2-5-4(8)6-3;1-2-3-7-4(5)6/h1-2H,(H2,5,6,7,8);2-3H2,1H3,(H2,5,6).
What are the key properties of propyl carbamodithioate;1H-pyrimidine-2,4-dione?
propyl carbamodithioate;1H-pyrimidine-2,4-dione has a molecular weight of 247.34 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl carbamodithioate;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 158079021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).