(2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate

C9H13ClN4S2 — CID 47159130

IUPAC(2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1cc(Cl)nc(N)n1
InChIInChI=1S/C9H13ClN4S2/c1-3-14(4-2)9(15)16-7-5-6(10)12-8(11)13-7/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKeyFIEDBAIGQJASNC-UHFFFAOYSA-N
MW276.82 g/mol
LogP2.43
Rot. Bonds3

About (2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate

(2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate (PubChem CID 47159130) has the molecular formula C9H13ClN4S2 and a molecular weight of 276.82 g/mol. Its IUPAC name is (2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate
PubChem CID47159130
Molecular FormulaC9H13ClN4S2
Molecular Weight276.82 g/mol
Exact Mass276.03
IUPAC Name(2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1cc(Cl)nc(N)n1
InChIInChI=1S/C9H13ClN4S2/c1-3-14(4-2)9(15)16-7-5-6(10)12-8(11)13-7/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKeyFIEDBAIGQJASNC-UHFFFAOYSA-N
XLogP2.43
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.82
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 (2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate?
The IUPAC name of (2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate (CID 47159130) is (2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate?
The canonical SMILES for (2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1cc(Cl)nc(N)n1.
What is the InChIKey of (2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate?
The InChIKey is FIEDBAIGQJASNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4S2/c1-3-14(4-2)9(15)16-7-5-6(10)12-8(11)13-7/h5H,3-4H2,1-2H3,(H2,11,12,13).
What are the key properties of (2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate?
(2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate has a molecular weight of 276.82 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 47159130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).