3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide

C14H20ClN3S — CID 102668014

IUPAC3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCSC(C)(C)C2)c(Cl)c1
InChIInChI=1S/C14H20ClN3S/c1-14(2)9-18(5-6-19-14)8-11-4-3-10(13(16)17)7-12(11)15/h3-4,7H,5-6,8-9H2,1-2H3,(H3,16,17)
InChIKeyVJLYVHLZCJKZQF-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.95
Rot. Bonds3

About 3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide

3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide (PubChem CID 102668014) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide
PubChem CID102668014
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCSC(C)(C)C2)c(Cl)c1
InChIInChI=1S/C14H20ClN3S/c1-14(2)9-18(5-6-19-14)8-11-4-3-10(13(16)17)7-12(11)15/h3-4,7H,5-6,8-9H2,1-2H3,(H3,16,17)
InChIKeyVJLYVHLZCJKZQF-UHFFFAOYSA-N
XLogP2.95
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667964
3-chloro-4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667805
3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 102667769
3-chloro-4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]benzenecarboximidamide
CID 102667822
3-chloro-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667756
3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667905
3-chloro-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102668019
3-chloro-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102668001
3-chloro-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 102667955
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667918
4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483641
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide (CID 102668014) is 3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCSC(C)(C)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide?
The InChIKey is VJLYVHLZCJKZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-14(2)9-18(5-6-19-14)8-11-4-3-10(13(16)17)7-12(11)15/h3-4,7H,5-6,8-9H2,1-2H3,(H3,16,17).
What are the key properties of 3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide?
3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide has a molecular weight of 297.86 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 102668014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).