3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine

C13H26N2O2S2 — CID 79958421

IUPAC3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine
SMILESCN(C1CCS(=O)(=O)C1)C1(CN)CSCC(C)(C)C1
InChIInChI=1S/C13H26N2O2S2/c1-12(2)7-13(8-14,10-18-9-12)15(3)11-4-5-19(16,17)6-11/h11H,4-10,14H2,1-3H3
InChIKeyBRTPZBAKVJGBJZ-UHFFFAOYSA-N
MW306.50 g/mol
LogP0.97
Rot. Bonds3

About 3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine

3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine (PubChem CID 79958421) has the molecular formula C13H26N2O2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine
PubChem CID79958421
Molecular FormulaC13H26N2O2S2
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC Name3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine
SMILESCN(C1CCS(=O)(=O)C1)C1(CN)CSCC(C)(C)C1
InChIInChI=1S/C13H26N2O2S2/c1-12(2)7-13(8-14,10-18-9-12)15(3)11-4-5-19(16,17)6-11/h11H,4-10,14H2,1-3H3
InChIKeyBRTPZBAKVJGBJZ-UHFFFAOYSA-N
XLogP0.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648656
N-[1-(aminomethyl)-3-ethylcyclopentyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 64501186
3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxolan-3-amine
CID 63335117
4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine
CID 65078367
N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107428952
N-[1-(aminomethyl)-2-methylcyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648675
N-[1-(aminomethyl)-2,4-dimethylcyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 64762337
3-(aminomethyl)-N-(3,5-dimethylphenyl)-N,5,5-trimethylthian-3-amine
CID 79958839
4-(aminomethyl)-N-cyclohexyl-N-methyl-1,1-dioxothian-4-amine
CID 54982945
3-(aminomethyl)-N-(4-ethylcyclohexyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 63162872
3-(aminomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylthian-3-amine
CID 79958506
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine (CID 79958421) is 3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine is CN(C1CCS(=O)(=O)C1)C1(CN)CSCC(C)(C)C1.
What is the InChIKey of 3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine?
The InChIKey is BRTPZBAKVJGBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S2/c1-12(2)7-13(8-14,10-18-9-12)15(3)11-4-5-19(16,17)6-11/h11H,4-10,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine?
3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine has a molecular weight of 306.50 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine is sourced from PubChem (CID 79958421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).