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

C13H16N4OS — CID 106418030

IUPAC3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
SMILESCc1nc(CCNc2c(C)cccc2C(N)=S)no1
InChIInChI=1S/C13H16N4OS/c1-8-4-3-5-10(13(14)19)12(8)15-7-6-11-16-9(2)18-17-11/h3-5,15H,6-7H2,1-2H3,(H2,14,19)
InChIKeyKQXGCPZQIRCBAY-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.98
Rot. Bonds5

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

3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide (PubChem CID 106418030) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
PubChem CID106418030
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
SMILESCc1nc(CCNc2c(C)cccc2C(N)=S)no1
InChIInChI=1S/C13H16N4OS/c1-8-4-3-5-10(13(14)19)12(8)15-7-6-11-16-9(2)18-17-11/h3-5,15H,6-7H2,1-2H3,(H2,14,19)
InChIKeyKQXGCPZQIRCBAY-UHFFFAOYSA-N
XLogP1.98
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 106417563
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418026
3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide
CID 107108148
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carbothioamide
CID 114183857
3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107108185
3-fluoro-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418060
3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
CID 107108207
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide
CID 106399554
2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide
CID 106418028
2-amino-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzamide
CID 106422586

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide (CID 106418030) is 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide is Cc1nc(CCNc2c(C)cccc2C(N)=S)no1.
What is the InChIKey of 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide?
The InChIKey is KQXGCPZQIRCBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-4-3-5-10(13(14)19)12(8)15-7-6-11-16-9(2)18-17-11/h3-5,15H,6-7H2,1-2H3,(H2,14,19).
What are the key properties of 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide?
3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide has a molecular weight of 276.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106418030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).