2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide

C10H11N5OS — CID 107547170

IUPAC2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide
SMILESCc1cc(CNc2nccc(C(N)=S)n2)on1
InChIInChI=1S/C10H11N5OS/c1-6-4-7(16-15-6)5-13-10-12-3-2-8(14-10)9(11)17/h2-4H,5H2,1H3,(H2,11,17)(H,12,13,14)
InChIKeyKWLLXXCFFKBROK-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.02
Rot. Bonds4

About 2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide

2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide (PubChem CID 107547170) has the molecular formula C10H11N5OS and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide
PubChem CID107547170
Molecular FormulaC10H11N5OS
Molecular Weight249.30 g/mol
Exact Mass249.07
IUPAC Name2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide
SMILESCc1cc(CNc2nccc(C(N)=S)n2)on1
InChIInChI=1S/C10H11N5OS/c1-6-4-7(16-15-6)5-13-10-12-3-2-8(14-10)9(11)17/h2-4H,5H2,1H3,(H2,11,17)(H,12,13,14)
InChIKeyKWLLXXCFFKBROK-UHFFFAOYSA-N
XLogP1.02
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 114127834
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 55234103
2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
CID 114125566
2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 113295875
5-[(3-methyl-1,2-oxazol-5-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614370
N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide
CID 107546643
2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide
CID 107547204
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide
CID 106339028
2-chloro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-4-amine
CID 103756549
6-methyl-2-[(5-methylfuran-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547305
2-[2-[ethyl(methyl)amino]ethylamino]pyrimidine-4-carbothioamide
CID 107547316
5-[(4-carbamothioylpyrimidin-2-yl)amino]pentanamide
CID 114162241

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide (CID 107547170) is 2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide is Cc1cc(CNc2nccc(C(N)=S)n2)on1.
What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide?
The InChIKey is KWLLXXCFFKBROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5OS/c1-6-4-7(16-15-6)5-13-10-12-3-2-8(14-10)9(11)17/h2-4H,5H2,1H3,(H2,11,17)(H,12,13,14).
What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide?
2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide has a molecular weight of 249.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).