propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate

C8H10Cl2N4S2 — CID 174746811

IUPACpropyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate
SMILESCCCSC(=S)Nc1nc(Cl)c(N)c(Cl)n1
InChIInChI=1S/C8H10Cl2N4S2/c1-2-3-16-8(15)14-7-12-5(9)4(11)6(10)13-7/h2-3,11H2,1H3,(H,12,13,14,15)
InChIKeyFEHVZHBGMINLTE-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.21
Rot. Bonds3

About propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate

propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate (PubChem CID 174746811) has the molecular formula C8H10Cl2N4S2 and a molecular weight of 297.24 g/mol. Its IUPAC name is propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate.

Molecular Properties

Compound Namepropyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate
PubChem CID174746811
Molecular FormulaC8H10Cl2N4S2
Molecular Weight297.24 g/mol
Exact Mass295.97
IUPAC Namepropyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate
SMILESCCCSC(=S)Nc1nc(Cl)c(N)c(Cl)n1
InChIInChI=1S/C8H10Cl2N4S2/c1-2-3-16-8(15)14-7-12-5(9)4(11)6(10)13-7/h2-3,11H2,1H3,(H,12,13,14,15)
InChIKeyFEHVZHBGMINLTE-UHFFFAOYSA-N
XLogP3.21
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate?
The IUPAC name of propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate (CID 174746811) is propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate.
What is the SMILES notation for propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate?
The canonical SMILES for propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate is CCCSC(=S)Nc1nc(Cl)c(N)c(Cl)n1.
What is the InChIKey of propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate?
The InChIKey is FEHVZHBGMINLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N4S2/c1-2-3-16-8(15)14-7-12-5(9)4(11)6(10)13-7/h2-3,11H2,1H3,(H,12,13,14,15).
What are the key properties of propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate?
propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate has a molecular weight of 297.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(5-amino-4,6-dichloropyrimidin-2-yl)carbamodithioate is sourced from PubChem (CID 174746811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).