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

C12H14N4OS — CID 107108148

IUPAC3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide
SMILESCc1noc(CNc2c(C)cccc2C(N)=S)n1
InChIInChI=1S/C12H14N4OS/c1-7-4-3-5-9(12(13)18)11(7)14-6-10-15-8(2)16-17-10/h3-5,14H,6H2,1-2H3,(H2,13,18)
InChIKeyMCRAXJKYVQUDEW-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.93
Rot. Bonds4

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

3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide (PubChem CID 107108148) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide
PubChem CID107108148
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide
SMILESCc1noc(CNc2c(C)cccc2C(N)=S)n1
InChIInChI=1S/C12H14N4OS/c1-7-4-3-5-9(12(13)18)11(7)14-6-10-15-8(2)16-17-10/h3-5,14H,6H2,1-2H3,(H2,13,18)
InChIKeyMCRAXJKYVQUDEW-UHFFFAOYSA-N
XLogP1.93
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107108185
3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418030
3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107107768
ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115934703
2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
CID 107107784
ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115545666
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
6-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine
CID 61015260
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
CID 107108151

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide (CID 107108148) is 3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide is Cc1noc(CNc2c(C)cccc2C(N)=S)n1.
What is the InChIKey of 3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide?
The InChIKey is MCRAXJKYVQUDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-7-4-3-5-9(12(13)18)11(7)14-6-10-15-8(2)16-17-10/h3-5,14H,6H2,1-2H3,(H2,13,18).
What are the key properties of 3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide?
3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide has a molecular weight of 262.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107108148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).