(2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone

C13H16ClN3O3S — CID 107200904

IUPAC(2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCC1SCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1C
InChIInChI=1S/C13H16ClN3O3S/c1-7-8(2)21-4-3-16(7)13(18)10-5-9(17(19)20)6-11(14)12(10)15/h5-8H,3-4,15H2,1-2H3
InChIKeyRMLZZUPVCQLQOP-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.80
Rot. Bonds2

About (2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone

(2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone (PubChem CID 107200904) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is (2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
PubChem CID107200904
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name(2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCC1SCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1C
InChIInChI=1S/C13H16ClN3O3S/c1-7-8(2)21-4-3-16(7)13(18)10-5-9(17(19)20)6-11(14)12(10)15/h5-8H,3-4,15H2,1-2H3
InChIKeyRMLZZUPVCQLQOP-UHFFFAOYSA-N
XLogP2.80
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
CID 107200592
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 107199962
(2-amino-3-chloro-5-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107200041
(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107188928
(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 107200506
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107200916
(5-amino-2-methylphenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone;hydrochloride
CID 120634085
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile
CID 107200674

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone (CID 107200904) is (2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone is CC1SCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1C.
What is the InChIKey of (2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is RMLZZUPVCQLQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-7-8(2)21-4-3-16(7)13(18)10-5-9(17(19)20)6-11(14)12(10)15/h5-8H,3-4,15H2,1-2H3.
What are the key properties of (2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
(2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 329.81 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 107200904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).