N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine

C7H13N5O2S — CID 63151905

IUPACN-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine
SMILESCn1nnnc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H13N5O2S/c1-12-7(9-10-11-12)8-6-2-4-15(13,14)5-3-6/h6H,2-5H2,1H3,(H,8,9,11)
InChIKeyJWWMDFXRXZGNJI-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.80
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine

N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine (PubChem CID 63151905) has the molecular formula C7H13N5O2S and a molecular weight of 231.28 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine
PubChem CID63151905
Molecular FormulaC7H13N5O2S
Molecular Weight231.28 g/mol
Exact Mass231.08
IUPAC NameN-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine
SMILESCn1nnnc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H13N5O2S/c1-12-7(9-10-11-12)8-6-2-4-15(13,14)5-3-6/h6H,2-5H2,1H3,(H,8,9,11)
InChIKeyJWWMDFXRXZGNJI-UHFFFAOYSA-N
XLogP-0.80
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine (CID 63151905) is N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine is Cn1nnnc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine?
The InChIKey is JWWMDFXRXZGNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2S/c1-12-7(9-10-11-12)8-6-2-4-15(13,14)5-3-6/h6H,2-5H2,1H3,(H,8,9,11).
What are the key properties of N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine?
N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine has a molecular weight of 231.28 g/mol, XLogP of -0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine is sourced from PubChem (CID 63151905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).