2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline

C12H17IN2O2S — CID 112751047

IUPAC2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
SMILESCC1CS(=O)(=O)CCN1Cc1ccc(N)c(I)c1
InChIInChI=1S/C12H17IN2O2S/c1-9-8-18(16,17)5-4-15(9)7-10-2-3-12(14)11(13)6-10/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyBFQPVRSXWORNJT-UHFFFAOYSA-N
MW380.25 g/mol
LogP1.49
Rot. Bonds2

About 2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline

2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline (PubChem CID 112751047) has the molecular formula C12H17IN2O2S and a molecular weight of 380.25 g/mol. Its IUPAC name is 2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
PubChem CID112751047
Molecular FormulaC12H17IN2O2S
Molecular Weight380.25 g/mol
Exact Mass380.01
IUPAC Name2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
SMILESCC1CS(=O)(=O)CCN1Cc1ccc(N)c(I)c1
InChIInChI=1S/C12H17IN2O2S/c1-9-8-18(16,17)5-4-15(9)7-10-2-3-12(14)11(13)6-10/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyBFQPVRSXWORNJT-UHFFFAOYSA-N
XLogP1.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
CID 102884412
3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
CID 102884244
[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]hydrazine
CID 102886415
[3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanamine
CID 102882858
[5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]hydrazine
CID 102886414
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide
CID 102883561
N'-hydroxy-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carboximidamide
CID 136868244
2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 102884376
8-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]quinolin-5-amine
CID 102882733
3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 102887157
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonylmethyl]aniline
CID 102882331
4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 113461629

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline?
The IUPAC name of 2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline (CID 112751047) is 2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline.
What is the SMILES notation for 2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline?
The canonical SMILES for 2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline is CC1CS(=O)(=O)CCN1Cc1ccc(N)c(I)c1.
What is the InChIKey of 2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline?
The InChIKey is BFQPVRSXWORNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2S/c1-9-8-18(16,17)5-4-15(9)7-10-2-3-12(14)11(13)6-10/h2-3,6,9H,4-5,7-8,14H2,1H3.
What are the key properties of 2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline?
2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline has a molecular weight of 380.25 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline is sourced from PubChem (CID 112751047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).