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

C13H15N3OS — CID 62301940

IUPAC4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCc2cc(C)on2)c1
InChIInChI=1S/C13H15N3OS/c1-8-3-4-11(13(14)18)12(5-8)15-7-10-6-9(2)17-16-10/h3-6,15H,7H2,1-2H3,(H2,14,18)
InChIKeyZMVUCSZBRQOZNO-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.54
Rot. Bonds4

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

4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide (PubChem CID 62301940) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide
PubChem CID62301940
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCc2cc(C)on2)c1
InChIInChI=1S/C13H15N3OS/c1-8-3-4-11(13(14)18)12(5-8)15-7-10-6-9(2)17-16-10/h3-6,15H,7H2,1-2H3,(H2,14,18)
InChIKeyZMVUCSZBRQOZNO-UHFFFAOYSA-N
XLogP2.54
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.54
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

4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 62846688
4-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62302615
5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
CID 62514497
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
2-hydroxy-4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47398917
4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
CID 79071627
4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide
CID 62301267
2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
CID 62303633
2-(2-cyclopentyloxyethylamino)-4-methylbenzenecarbothioamide
CID 55260122
2-[2-(4-hydroxyphenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 62303779
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314848
(5-methyl-1,2-oxazol-3-yl)methylhydrazine
CID 66157923

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide (CID 62301940) is 4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(NCc2cc(C)on2)c1.
What is the InChIKey of 4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is ZMVUCSZBRQOZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-3-4-11(13(14)18)12(5-8)15-7-10-6-9(2)17-16-10/h3-6,15H,7H2,1-2H3,(H2,14,18).
What are the key properties of 4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide?
4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 261.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 62301940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).