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

C12H13BrN4OS — CID 106418110

IUPAC3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
SMILESCc1noc(CCNc2ccc(C(N)=S)cc2Br)n1
InChIInChI=1S/C12H13BrN4OS/c1-7-16-11(18-17-7)4-5-15-10-3-2-8(12(14)19)6-9(10)13/h2-3,6,15H,4-5H2,1H3,(H2,14,19)
InChIKeySWSDOXOGWMKRMT-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.43
Rot. Bonds5

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

3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide (PubChem CID 106418110) has the molecular formula C12H13BrN4OS and a molecular weight of 341.23 g/mol. Its IUPAC name is 3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
PubChem CID106418110
Molecular FormulaC12H13BrN4OS
Molecular Weight341.23 g/mol
Exact Mass340.00
IUPAC Name3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
SMILESCc1noc(CCNc2ccc(C(N)=S)cc2Br)n1
InChIInChI=1S/C12H13BrN4OS/c1-7-16-11(18-17-7)4-5-15-10-3-2-8(12(14)19)6-9(10)13/h2-3,6,15H,4-5H2,1H3,(H2,14,19)
InChIKeySWSDOXOGWMKRMT-UHFFFAOYSA-N
XLogP2.43
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.43
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-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418115
2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418135
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 82800768
4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 114185801
3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 82804186
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 114186246
3-fluoro-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418060
4-amino-N,N-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzamide
CID 106414327
3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide
CID 82804567
3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide
CID 113494011

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide (CID 106418110) is 3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide is Cc1noc(CCNc2ccc(C(N)=S)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
The InChIKey is SWSDOXOGWMKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4OS/c1-7-16-11(18-17-7)4-5-15-10-3-2-8(12(14)19)6-9(10)13/h2-3,6,15H,4-5H2,1H3,(H2,14,19).
What are the key properties of 3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide has a molecular weight of 341.23 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106418110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).