3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine

C9H18N2O2S — CID 65382823

IUPAC3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine
SMILESC=CCNC1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-2-5-11-9(7-10)4-3-6-14(12,13)8-9/h2,11H,1,3-8,10H2
InChIKeyYYOMIJSLCRGCRF-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.33
Rot. Bonds4

About 3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine

3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine (PubChem CID 65382823) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine
PubChem CID65382823
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine
SMILESC=CCNC1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-2-5-11-9(7-10)4-3-6-14(12,13)8-9/h2,11H,1,3-8,10H2
InChIKeyYYOMIJSLCRGCRF-UHFFFAOYSA-N
XLogP-0.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)thian-3-amine
CID 65377567
N-[3-(aminomethyl)-1,1-dioxothian-3-yl]piperidin-1-amine
CID 83011946
1-(aminomethyl)-4-propan-2-yl-N-prop-2-enylcycloheptan-1-amine
CID 65383023
3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine
CID 65376337
3-(aminomethyl)-N-cyclobutyl-1,1-dioxothiolan-3-amine
CID 105473183
1,1-dioxo-3-prop-2-enylthian-3-ol
CID 165441258
N-[1-(aminomethyl)cyclopentyl]-2-prop-2-enoxyacetamide
CID 119568384
4-(aminomethyl)-2-methyl-N-prop-2-enyloxan-4-amine
CID 65384080
3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine
CID 114839052
ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate
CID 62354104
3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine
CID 79949283
3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine
CID 79957958

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine (CID 65382823) is 3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine is C=CCNC1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine?
The InChIKey is YYOMIJSLCRGCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-2-5-11-9(7-10)4-3-6-14(12,13)8-9/h2,11H,1,3-8,10H2.
What are the key properties of 3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine?
3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine has a molecular weight of 218.32 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine is sourced from PubChem (CID 65382823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).