3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine

C13H28N2O2S — CID 63922258

IUPAC3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine
SMILESCC(C)CN(C(C)C)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C13H28N2O2S/c1-11(2)8-15(12(3)4)13(9-14)6-5-7-18(16,17)10-13/h11-12H,5-10,14H2,1-4H3
InChIKeyOXNGJHHRSOTXLC-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.26
Rot. Bonds5

About 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine

3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine (PubChem CID 63922258) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine
PubChem CID63922258
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine
SMILESCC(C)CN(C(C)C)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C13H28N2O2S/c1-11(2)8-15(12(3)4)13(9-14)6-5-7-18(16,17)10-13/h11-12H,5-10,14H2,1-4H3
InChIKeyOXNGJHHRSOTXLC-UHFFFAOYSA-N
XLogP1.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(aminomethyl)-N-(2-methylpropyl)-N-propan-2-ylcyclobutan-1-amine
CID 79520911
3-(aminomethyl)-N-butan-2-yl-N-butyl-1,1-dioxothian-3-amine
CID 63922457
3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine
CID 63922458
3-(aminomethyl)-N-methyl-1,1-dioxo-N-(1-thiophen-2-ylethyl)thian-3-amine
CID 63924628
3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine
CID 63924027
1-(aminomethyl)-N-methyl-N-(2-methylpropyl)cyclopentan-1-amine
CID 43271983
1-(aminomethyl)-N-methyl-N-(2-methylpropyl)cyclododecan-1-amine
CID 43271985
N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991953
3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine
CID 63924429
1-(aminomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine
CID 114996637
1-(aminomethyl)-N-methyl-N-(3-methylbutyl)cyclopentan-1-amine
CID 61426013
2-(3-fluoro-1,1-dioxothian-3-yl)propan-1-amine
CID 105463188

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine (CID 63922258) is 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine is CC(C)CN(C(C)C)C1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine?
The InChIKey is OXNGJHHRSOTXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-11(2)8-15(12(3)4)13(9-14)6-5-7-18(16,17)10-13/h11-12H,5-10,14H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine?
3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine has a molecular weight of 276.45 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine is sourced from PubChem (CID 63922258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).