N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide

C7H11N5OS — CID 14289545

IUPACN-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide
SMILESCNC(=S)N1CCCn2c1n[nH]c2=O
InChIInChI=1S/C7H11N5OS/c1-8-7(14)12-4-2-3-11-5(12)9-10-6(11)13/h2-4H2,1H3,(H,8,14)(H,10,13)
InChIKeyPHJZLWPYFLEGMW-UHFFFAOYSA-N
MW213.27 g/mol
LogP-0.71
Rot. Bonds

About N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide

N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide (PubChem CID 14289545) has the molecular formula C7H11N5OS and a molecular weight of 213.27 g/mol. Its IUPAC name is N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide.

Molecular Properties

Compound NameN-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide
PubChem CID14289545
Molecular FormulaC7H11N5OS
Molecular Weight213.27 g/mol
Exact Mass213.07
IUPAC NameN-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide
SMILESCNC(=S)N1CCCn2c1n[nH]c2=O
InChIInChI=1S/C7H11N5OS/c1-8-7(14)12-4-2-3-11-5(12)9-10-6(11)13/h2-4H2,1H3,(H,8,14)(H,10,13)
InChIKeyPHJZLWPYFLEGMW-UHFFFAOYSA-N
XLogP-0.71
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiourea, N-(2,3,5,6,7,8-hexahydro-3-oxo-1,2,4-triazolo(4,3-a)pyrimidin-2-yl)-
CID 3078298
2-Methyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 385165
8-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one
CID 45088415
5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 136209114
2-Aminothiocarbonyl-3-oxo-2,3,5,6,7,8-hexahydro-sym-triazolo[4,3-a]pyrimidine
CID 137197552

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide?
The IUPAC name of N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide (CID 14289545) is N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide.
What is the SMILES notation for N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide?
The canonical SMILES for N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide is CNC(=S)N1CCCn2c1n[nH]c2=O.
What is the InChIKey of N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide?
The InChIKey is PHJZLWPYFLEGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5OS/c1-8-7(14)12-4-2-3-11-5(12)9-10-6(11)13/h2-4H2,1H3,(H,8,14)(H,10,13).
What are the key properties of N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide?
N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide has a molecular weight of 213.27 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-oxo-2,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-8-carbothioamide is sourced from PubChem (CID 14289545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).