3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide

C12H14Cl2N2OS — CID 61093211

IUPAC3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1cc(N)c(Cl)c(Cl)c1)C1CCSC1
InChIInChI=1S/C12H14Cl2N2OS/c1-16(8-2-3-18-6-8)12(17)7-4-9(13)11(14)10(15)5-7/h4-5,8H,2-3,6,15H2,1H3
InChIKeyKWAJWRJEDMQYNY-UHFFFAOYSA-N
MW305.23 g/mol
LogP3.15
Rot. Bonds2

About 3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide

3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide (PubChem CID 61093211) has the molecular formula C12H14Cl2N2OS and a molecular weight of 305.23 g/mol. Its IUPAC name is 3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide
PubChem CID61093211
Molecular FormulaC12H14Cl2N2OS
Molecular Weight305.23 g/mol
Exact Mass304.02
IUPAC Name3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1cc(N)c(Cl)c(Cl)c1)C1CCSC1
InChIInChI=1S/C12H14Cl2N2OS/c1-16(8-2-3-18-6-8)12(17)7-4-9(13)11(14)10(15)5-7/h4-5,8H,2-3,6,15H2,1H3
InChIKeyKWAJWRJEDMQYNY-UHFFFAOYSA-N
XLogP3.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-methyl-N-(thiolan-3-yl)benzamide
CID 43296251
3-amino-4,5-dichloro-N-cycloheptyl-N-methylbenzamide
CID 61101939
4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
CID 62156139
4-amino-3,5-difluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 63187509
3-amino-4-fluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 43437025
3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 61102704
4-amino-3-fluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 62679843
3-amino-N-methyl-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682848
2-amino-6-ethyl-N-methyl-N-(thiolan-3-yl)pyridine-4-carboxamide
CID 113380992
5-amino-2,4-difluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 61093800
3-hydroxy-N,4-dimethyl-N-(thiolan-3-yl)benzamide
CID 43296951
3-iodo-N-methyl-N-(thiolan-3-yl)benzamide
CID 55137571

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide?
The IUPAC name of 3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide (CID 61093211) is 3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide is CN(C(=O)c1cc(N)c(Cl)c(Cl)c1)C1CCSC1.
What is the InChIKey of 3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide?
The InChIKey is KWAJWRJEDMQYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2OS/c1-16(8-2-3-18-6-8)12(17)7-4-9(13)11(14)10(15)5-7/h4-5,8H,2-3,6,15H2,1H3.
What are the key properties of 3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide?
3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide has a molecular weight of 305.23 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 61093211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).