2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide

C12H13N3OS — CID 81277775

IUPAC2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
SMILESCc1cc(NCc2ccon2)ccc1C(N)=S
InChIInChI=1S/C12H13N3OS/c1-8-6-9(2-3-11(8)12(13)17)14-7-10-4-5-16-15-10/h2-6,14H,7H2,1H3,(H2,13,17)
InChIKeyQKCKFDZJOXPSGP-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.23
Rot. Bonds4

About 2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide

2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide (PubChem CID 81277775) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
PubChem CID81277775
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
SMILESCc1cc(NCc2ccon2)ccc1C(N)=S
InChIInChI=1S/C12H13N3OS/c1-8-6-9(2-3-11(8)12(13)17)14-7-10-4-5-16-15-10/h2-6,14H,7H2,1H3,(H2,13,17)
InChIKeyQKCKFDZJOXPSGP-UHFFFAOYSA-N
XLogP2.23
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.23
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

2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 115368501
2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 81276833
2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 82873759
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 81278781
2-amino-4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 104500809
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 81276358
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
2-(1,2-oxazol-3-ylmethylamino)pyridine-4-carbothioamide
CID 81177193
2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177742
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
4-amino-2-(1,2-oxazol-3-ylmethylamino)benzamide
CID 81170408

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide (CID 81277775) is 2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide is Cc1cc(NCc2ccon2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
The InChIKey is QKCKFDZJOXPSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-6-9(2-3-11(8)12(13)17)14-7-10-4-5-16-15-10/h2-6,14H,7H2,1H3,(H2,13,17).
What are the key properties of 2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide has a molecular weight of 247.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 81277775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).