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

C10H19N5O2S — CID 63918280

IUPACN-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H19N5O2S/c1-2-5-11-7-10-12-13-14-15(10)9-4-3-6-18(16,17)8-9/h9,11H,2-8H2,1H3
InChIKeyFJDWXNQJDWCCIK-UHFFFAOYSA-N
MW273.36 g/mol
LogP-0.08
Rot. Bonds5

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

N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 63918280) has the molecular formula C10H19N5O2S and a molecular weight of 273.36 g/mol. Its IUPAC name is N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine
PubChem CID63918280
Molecular FormulaC10H19N5O2S
Molecular Weight273.36 g/mol
Exact Mass273.13
IUPAC NameN-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H19N5O2S/c1-2-5-11-7-10-12-13-14-15(10)9-4-3-6-18(16,17)8-9/h9,11H,2-8H2,1H3
InChIKeyFJDWXNQJDWCCIK-UHFFFAOYSA-N
XLogP-0.08
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63917892
N-[[1-(2-methylcyclopentyl)tetrazol-5-yl]methyl]propan-1-amine
CID 63281708
1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 103086214
2-methoxy-N-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methyl]ethanamine
CID 62737442
N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66441292
3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline
CID 63924749
N-[[1-(cyclobutylmethyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735756
N-[[1-(cyclopentylmethyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735579
N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine
CID 66147330
N-[(1-cyclopentyltetrazol-5-yl)methyl]propanamide
CID 30295250
N-[[1-(2-cyclopentylethyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735608
2-methyl-N-[[1-(4-propylcyclohexyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62761526

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine (CID 63918280) is N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine is CCCNCc1nnnn1C1CCCS(=O)(=O)C1.
What is the InChIKey of N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is FJDWXNQJDWCCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O2S/c1-2-5-11-7-10-12-13-14-15(10)9-4-3-6-18(16,17)8-9/h9,11H,2-8H2,1H3.
What are the key properties of N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine?
N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 273.36 g/mol, XLogP of -0.08, 5 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]propan-1-amine is sourced from PubChem (CID 63918280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).