N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine

C11H21N5O2S — CID 63917892

IUPACN-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnnn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C11H21N5O2S/c1-11(2,3)12-7-10-13-14-15-16(10)9-5-4-6-19(17,18)8-9/h9,12H,4-8H2,1-3H3
InChIKeyBNKUUGUTJKDPKD-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.31
Rot. Bonds3

About N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine

N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine (PubChem CID 63917892) has the molecular formula C11H21N5O2S and a molecular weight of 287.39 g/mol. Its IUPAC name is N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine
PubChem CID63917892
Molecular FormulaC11H21N5O2S
Molecular Weight287.39 g/mol
Exact Mass287.14
IUPAC NameN-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnnn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C11H21N5O2S/c1-11(2,3)12-7-10-13-14-15-16(10)9-5-4-6-19(17,18)8-9/h9,12H,4-8H2,1-3H3
InChIKeyBNKUUGUTJKDPKD-UHFFFAOYSA-N
XLogP0.31
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine
CID 63918280
2-methyl-N-[[1-(4-propylcyclohexyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62761526
1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 103086214
N-[[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63997160
2-[1-[(1R,2S)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
CID 128992173
3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline
CID 63924749
N-[(1-cyclopentyltetrazol-5-yl)methyl]propanamide
CID 30295250
2-methyl-N-[[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62763129
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
2-methyl-N-[[1-(thiolan-2-ylmethyl)tetrazol-5-yl]methyl]propan-2-amine
CID 80586030
3-(triazolo[4,5-b]pyridin-3-yl)thiane 1,1-dioxide
CID 117159303
N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-methyloxolan-3-amine
CID 115892141

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine (CID 63917892) is N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1nnnn1C1CCCS(=O)(=O)C1.
What is the InChIKey of N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is BNKUUGUTJKDPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2S/c1-11(2,3)12-7-10-13-14-15-16(10)9-5-4-6-19(17,18)8-9/h9,12H,4-8H2,1-3H3.
What are the key properties of N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 287.39 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63917892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).