3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide

C12H16ClN3O2S — CID 102667769

IUPAC3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCS(=O)(=O)CC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O2S/c13-11-7-9(12(14)15)1-2-10(11)8-16-3-5-19(17,18)6-4-16/h1-2,7H,3-6,8H2,(H3,14,15)
InChIKeyZQRRUZQOOLJLAQ-UHFFFAOYSA-N
MW301.80 g/mol
LogP0.85
Rot. Bonds3

About 3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide

3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide (PubChem CID 102667769) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
PubChem CID102667769
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCS(=O)(=O)CC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O2S/c13-11-7-9(12(14)15)1-2-10(11)8-16-3-5-19(17,18)6-4-16/h1-2,7H,3-6,8H2,(H3,14,15)
InChIKeyZQRRUZQOOLJLAQ-UHFFFAOYSA-N
XLogP0.85
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]benzenecarboximidamide
CID 102667822
3-chloro-4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667805
3-chloro-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667756
3-chloro-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 102667955
3-chloro-4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667964
3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667905
4-[(2,4-dichlorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 51108757
3-chloro-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102668019
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667918
3-chloro-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102668001
3-chloro-4-[(2,2-dimethylthiomorpholin-4-yl)methyl]benzenecarboximidamide
CID 102668014
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide (CID 102667769) is 3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCS(=O)(=O)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide?
The InChIKey is ZQRRUZQOOLJLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c13-11-7-9(12(14)15)1-2-10(11)8-16-3-5-19(17,18)6-4-16/h1-2,7H,3-6,8H2,(H3,14,15).
What are the key properties of 3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide?
3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide has a molecular weight of 301.80 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).