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

C9H6Cl2N4OS — CID 58558194

IUPAC4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide
SMILESNc1nonc1C(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C9H6Cl2N4OS/c10-4-1-2-5(11)6(3-4)13-9(17)7-8(12)15-16-14-7/h1-3H,(H2,12,15)(H,13,17)
InChIKeyHSNKJYVTUSOQFQ-UHFFFAOYSA-N
MW289.15 g/mol
LogP2.75
Rot. Bonds2

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

4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide (PubChem CID 58558194) has the molecular formula C9H6Cl2N4OS and a molecular weight of 289.15 g/mol. Its IUPAC name is 4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide.

Molecular Properties

Compound Name4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide
PubChem CID58558194
Molecular FormulaC9H6Cl2N4OS
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC Name4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide
SMILESNc1nonc1C(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C9H6Cl2N4OS/c10-4-1-2-5(11)6(3-4)13-9(17)7-8(12)15-16-14-7/h1-3H,(H2,12,15)(H,13,17)
InChIKeyHSNKJYVTUSOQFQ-UHFFFAOYSA-N
XLogP2.75
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 52.75
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-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide
CID 118983742
N-(2,5-dichlorophenyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110692026
1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea
CID 2806904
4-amino-N-(2-chloro-4-methylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62687766
4-carbamothioyl-N-(2,5-dichlorophenyl)benzamide
CID 29037968
N-(2,5-dichlorophenyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 110864101
2-amino-4-chloro-N-(2,5-dichlorophenyl)benzamide
CID 29037738
4-amino-N-(2-chloro-4-cyanophenyl)-1,2,5-oxadiazole-3-carboxamide
CID 107808049
2-(2,5-dichloroanilino)ethanethioamide
CID 82083282
N-(2-amino-2-sulfanylideneethyl)-N'-(2,5-dichlorophenyl)oxamide
CID 43316125
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928794
1-(carbamoylamino)-3-(2,5-dichlorophenyl)urea
CID 75369271

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide?
The IUPAC name of 4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide (CID 58558194) is 4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide.
What is the SMILES notation for 4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide?
The canonical SMILES for 4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide is Nc1nonc1C(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide?
The InChIKey is HSNKJYVTUSOQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4OS/c10-4-1-2-5(11)6(3-4)13-9(17)7-8(12)15-16-14-7/h1-3H,(H2,12,15)(H,13,17).
What are the key properties of 4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide?
4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide has a molecular weight of 289.15 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,5-dichlorophenyl)-1,2,5-oxadiazole-3-carbothioamide is sourced from PubChem (CID 58558194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).