4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide

C10H9ClN4OS — CID 118983742

IUPAC4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide
SMILESCc1ccc(Cl)c(NC(=S)c2nonc2N)c1
InChIInChI=1S/C10H9ClN4OS/c1-5-2-3-6(11)7(4-5)13-10(17)8-9(12)15-16-14-8/h2-4H,1H3,(H2,12,15)(H,13,17)
InChIKeyGLIWRFCWXVGDHO-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.40
Rot. Bonds2

About 4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide

4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide (PubChem CID 118983742) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide.

Molecular Properties

Compound Name4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide
PubChem CID118983742
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide
SMILESCc1ccc(Cl)c(NC(=S)c2nonc2N)c1
InChIInChI=1S/C10H9ClN4OS/c1-5-2-3-6(11)7(4-5)13-10(17)8-9(12)15-16-14-8/h2-4H,1H3,(H2,12,15)(H,13,17)
InChIKeyGLIWRFCWXVGDHO-UHFFFAOYSA-N
XLogP2.40
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.40
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

4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide
CID 58558194
4-amino-N-(2-chloro-4-methylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62687766
4-amino-N-(2,4,5-trichlorophenyl)-1,2,5-oxadiazole-3-carboxamide
CID 55103950
4-amino-N-(2-chloro-5-methyl-3-pyridinyl)-1,2,5-oxadiazole-3-carboxamide
CID 114050962
1-amino-3-(2-chloro-5-methylphenyl)-2-methylguanidine
CID 107639638
N-(2,5-dichlorophenyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110692026
N-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134113901
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512
2-bromo-N-(2-chloro-5-methylphenyl)acetamide
CID 82111012
2-amino-N-(2-chloro-5-methylphenyl)propanamide;hydrochloride
CID 119279638
N-(2-chloro-5-methylphenyl)-3-hydrazinyl-3-oxopropanamide
CID 25239160
N-(2-chloro-5-methylphenyl)-2-hydroxy-4-methylbenzamide
CID 103769568

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide?
The IUPAC name of 4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide (CID 118983742) is 4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide.
What is the SMILES notation for 4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide?
The canonical SMILES for 4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide is Cc1ccc(Cl)c(NC(=S)c2nonc2N)c1.
What is the InChIKey of 4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide?
The InChIKey is GLIWRFCWXVGDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c1-5-2-3-6(11)7(4-5)13-10(17)8-9(12)15-16-14-8/h2-4H,1H3,(H2,12,15)(H,13,17).
What are the key properties of 4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide?
4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide has a molecular weight of 268.73 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide is sourced from PubChem (CID 118983742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).