[6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate

C9H13N5O2S2 — CID 6480957

IUPAC[6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1ncnc(N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O2S2/c1-12(2)7-6(14(15)16)8(11-5-10-7)18-9(17)13(3)4/h5H,1-4H3
InChIKeyKHSNYKYNYHNAKR-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.39
Rot. Bonds3

About [6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate

[6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate (PubChem CID 6480957) has the molecular formula C9H13N5O2S2 and a molecular weight of 287.37 g/mol. Its IUPAC name is [6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate
PubChem CID6480957
Molecular FormulaC9H13N5O2S2
Molecular Weight287.37 g/mol
Exact Mass287.05
IUPAC Name[6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1ncnc(N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O2S2/c1-12(2)7-6(14(15)16)8(11-5-10-7)18-9(17)13(3)4/h5H,1-4H3
InChIKeyKHSNYKYNYHNAKR-UHFFFAOYSA-N
XLogP1.39
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate?
The IUPAC name of [6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate (CID 6480957) is [6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1ncnc(N(C)C)c1[N+](=O)[O-].
What is the InChIKey of [6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate?
The InChIKey is KHSNYKYNYHNAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S2/c1-12(2)7-6(14(15)16)8(11-5-10-7)18-9(17)13(3)4/h5H,1-4H3.
What are the key properties of [6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate?
[6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate has a molecular weight of 287.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 6480957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).