[5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate

C7H12N6S2 — CID 88944026

IUPAC[5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate
SMILESCNNC(=S)Sc1ncnc(NC)c1N
InChIInChI=1S/C7H12N6S2/c1-9-5-4(8)6(12-3-11-5)15-7(14)13-10-2/h3,10H,8H2,1-2H3,(H,13,14)(H,9,11,12)
InChIKeyGTQFANFTANQVKG-UHFFFAOYSA-N
MW244.35 g/mol
LogP0.20
Rot. Bonds3

About [5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate

[5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate (PubChem CID 88944026) has the molecular formula C7H12N6S2 and a molecular weight of 244.35 g/mol. Its IUPAC name is [5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate.

Molecular Properties

Compound Name[5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate
PubChem CID88944026
Molecular FormulaC7H12N6S2
Molecular Weight244.35 g/mol
Exact Mass244.06
IUPAC Name[5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate
SMILESCNNC(=S)Sc1ncnc(NC)c1N
InChIInChI=1S/C7H12N6S2/c1-9-5-4(8)6(12-3-11-5)15-7(14)13-10-2/h3,10H,8H2,1-2H3,(H,13,14)(H,9,11,12)
InChIKeyGTQFANFTANQVKG-UHFFFAOYSA-N
XLogP0.20
TPSA87.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7H-Pyrimido(4,5-b)(1,4)thiazine, 6-amino-4-methylamino-
CID 3043315
7H-Pyrimido(4,5-b)(1,4)thiazine, 6-hydrazino-4-methylthio-
CID 3043318
4H-Pyrimido(4,5-b)(1,4)thiazine-4,6(7H)-dione, 1,5-dihydro-, dihydrazone
CID 3043319
6-Methylsulfanyl-7,9-dihydropurine-8-thione
CID 3792394
6-(Methylsulfanyl)pyrimidine-4,5-diamine
CID 248028
5-(Methylsulfanyl)-1,2-dihydropyrimido[5,4-e][1,2,4]triazine
CID 266464
4,6-Bis(methylthio)-5-aminopyrimidine
CID 238733
7-Amino[1,3]thiazolo[5,4-d]pyrimidine-2(1H)-thione
CID 4210352
5-Amino-4-dimethylamino-6-methylthiopyrimidine
CID 12188120
4-Isocyano-6-methylsulfanylpyrimidin-5-amine
CID 23383690
N-ethyl-6-ethylsulfanyl-5-isocyanopyrimidin-4-amine
CID 57808589
2-chloro-4-hydrazinyl-N-methyl-6-methylsulfanylpyrimidin-5-amine
CID 88737474

Frequently Asked Questions

What is the IUPAC name of [5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate?
The IUPAC name of [5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate (CID 88944026) is [5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate.
What is the SMILES notation for [5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate?
The canonical SMILES for [5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate is CNNC(=S)Sc1ncnc(NC)c1N.
What is the InChIKey of [5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate?
The InChIKey is GTQFANFTANQVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6S2/c1-9-5-4(8)6(12-3-11-5)15-7(14)13-10-2/h3,10H,8H2,1-2H3,(H,13,14)(H,9,11,12).
What are the key properties of [5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate?
[5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate has a molecular weight of 244.35 g/mol, XLogP of 0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-6-(methylamino)pyrimidin-4-yl] N-(methylamino)carbamodithioate is sourced from PubChem (CID 88944026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).