N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide

C14H19ClN2OS — CID 81456685

IUPACN-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide
SMILESCN(Cc1cc(N)ccc1Cl)C(=O)C1(C)CCCS1
InChIInChI=1S/C14H19ClN2OS/c1-14(6-3-7-19-14)13(18)17(2)9-10-8-11(16)4-5-12(10)15/h4-5,8H,3,6-7,9,16H2,1-2H3
InChIKeyBNOJJDYSFRBRTK-UHFFFAOYSA-N
MW298.84 g/mol
LogP3.17
Rot. Bonds3

About N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide

N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide (PubChem CID 81456685) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide
PubChem CID81456685
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC NameN-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide
SMILESCN(Cc1cc(N)ccc1Cl)C(=O)C1(C)CCCS1
InChIInChI=1S/C14H19ClN2OS/c1-14(6-3-7-19-14)13(18)17(2)9-10-8-11(16)4-5-12(10)15/h4-5,8H,3,6-7,9,16H2,1-2H3
InChIKeyBNOJJDYSFRBRTK-UHFFFAOYSA-N
XLogP3.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide?
The IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide (CID 81456685) is N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide.
What is the SMILES notation for N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide?
The canonical SMILES for N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide is CN(Cc1cc(N)ccc1Cl)C(=O)C1(C)CCCS1.
What is the InChIKey of N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide?
The InChIKey is BNOJJDYSFRBRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-14(6-3-7-19-14)13(18)17(2)9-10-8-11(16)4-5-12(10)15/h4-5,8H,3,6-7,9,16H2,1-2H3.
What are the key properties of N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide?
N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide has a molecular weight of 298.84 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide is sourced from PubChem (CID 81456685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).