3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione

C8H12N2O2S — CID 103072934

IUPAC3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione
SMILESC=C(CN)CN1C(=O)CCSC1=O
InChIInChI=1S/C8H12N2O2S/c1-6(4-9)5-10-7(11)2-3-13-8(10)12/h1-5,9H2
InChIKeyTXZSXRHIEIJGRQ-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.59
Rot. Bonds3

About 3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione

3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione (PubChem CID 103072934) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione.

Molecular Properties

Compound Name3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione
PubChem CID103072934
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione
SMILESC=C(CN)CN1C(=O)CCSC1=O
InChIInChI=1S/C8H12N2O2S/c1-6(4-9)5-10-7(11)2-3-13-8(10)12/h1-5,9H2
InChIKeyTXZSXRHIEIJGRQ-UHFFFAOYSA-N
XLogP0.59
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione
CID 103073949
3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione
CID 113382313
(E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid
CID 131418976
3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione
CID 19838636
1-(5-amino-2-methylidenepentyl)-5-methylidenepyrrolidin-2-one
CID 146619279
2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide
CID 87421132
2-[2-(aminomethyl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103071139
3-[2-(aminomethyl)prop-2-enyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 106528236
4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid
CID 106698938
1-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione
CID 170533041
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-thiazinane-2,4-dione
CID 113382332

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione?
The IUPAC name of 3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione (CID 103072934) is 3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione.
What is the SMILES notation for 3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione?
The canonical SMILES for 3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione is C=C(CN)CN1C(=O)CCSC1=O.
What is the InChIKey of 3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione?
The InChIKey is TXZSXRHIEIJGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-6(4-9)5-10-7(11)2-3-13-8(10)12/h1-5,9H2.
What are the key properties of 3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione?
3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione has a molecular weight of 200.26 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione is sourced from PubChem (CID 103072934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).