2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

C13H14Cl2N2O2S — CID 2910044

IUPAC2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCC1CCCO1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2O2S/c14-8-3-4-10(11(15)6-8)12(18)17-13(20)16-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,16,17,18,20)
InChIKeyNFZZGKCXDMFYKZ-UHFFFAOYSA-N
MW333.24 g/mol
LogP2.78
Rot. Bonds3

About 2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (PubChem CID 2910044) has the molecular formula C13H14Cl2N2O2S and a molecular weight of 333.24 g/mol. Its IUPAC name is 2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
PubChem CID2910044
Molecular FormulaC13H14Cl2N2O2S
Molecular Weight333.24 g/mol
Exact Mass332.02
IUPAC Name2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCC1CCCO1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2O2S/c14-8-3-4-10(11(15)6-8)12(18)17-13(20)16-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,16,17,18,20)
InChIKeyNFZZGKCXDMFYKZ-UHFFFAOYSA-N
XLogP2.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 52.78
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 2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (CID 2910044) is 2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is O=C(NC(=S)NCC1CCCO1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is NFZZGKCXDMFYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2S/c14-8-3-4-10(11(15)6-8)12(18)17-13(20)16-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,16,17,18,20).
What are the key properties of 2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 333.24 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 2910044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).