N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide

C10H11Cl2N3OS — CID 19704695

IUPACN-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1Cl)N1CCOCN1
InChIInChI=1S/C10H11Cl2N3OS/c11-7-1-2-9(8(12)5-7)14-10(17)15-3-4-16-6-13-15/h1-2,5,13H,3-4,6H2,(H,14,17)
InChIKeyDITRTFKBMPKTSK-UHFFFAOYSA-N
MW292.19 g/mol
LogP2.48
Rot. Bonds1

About N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide

N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide (PubChem CID 19704695) has the molecular formula C10H11Cl2N3OS and a molecular weight of 292.19 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide
PubChem CID19704695
Molecular FormulaC10H11Cl2N3OS
Molecular Weight292.19 g/mol
Exact Mass291.00
IUPAC NameN-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1Cl)N1CCOCN1
InChIInChI=1S/C10H11Cl2N3OS/c11-7-1-2-9(8(12)5-7)14-10(17)15-3-4-16-6-13-15/h1-2,5,13H,3-4,6H2,(H,14,17)
InChIKeyDITRTFKBMPKTSK-UHFFFAOYSA-N
XLogP2.48
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide?
The IUPAC name of N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide (CID 19704695) is N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide is S=C(Nc1ccc(Cl)cc1Cl)N1CCOCN1.
What is the InChIKey of N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide?
The InChIKey is DITRTFKBMPKTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3OS/c11-7-1-2-9(8(12)5-7)14-10(17)15-3-4-16-6-13-15/h1-2,5,13H,3-4,6H2,(H,14,17).
What are the key properties of N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide?
N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide has a molecular weight of 292.19 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-1,3,4-oxadiazinane-4-carbothioamide is sourced from PubChem (CID 19704695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).