[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid

C8H16N6O2S — CID 54203893

IUPAC[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid
SMILESCN(C)CCCn1nnnc1SCNC(=O)O
InChIInChI=1S/C8H16N6O2S/c1-13(2)4-3-5-14-7(10-11-12-14)17-6-9-8(15)16/h9H,3-6H2,1-2H3,(H,15,16)
InChIKeyBAFTZIPGFWCEES-UHFFFAOYSA-N
MW260.32 g/mol
LogP-0.06
Rot. Bonds7

About [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid

[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid (PubChem CID 54203893) has the molecular formula C8H16N6O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid.

Molecular Properties

Compound Name[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid
PubChem CID54203893
Molecular FormulaC8H16N6O2S
Molecular Weight260.32 g/mol
Exact Mass260.11
IUPAC Name[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid
SMILESCN(C)CCCn1nnnc1SCNC(=O)O
InChIInChI=1S/C8H16N6O2S/c1-13(2)4-3-5-14-7(10-11-12-14)17-6-9-8(15)16/h9H,3-6H2,1-2H3,(H,15,16)
InChIKeyBAFTZIPGFWCEES-UHFFFAOYSA-N
XLogP-0.06
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid?
The IUPAC name of [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid (CID 54203893) is [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid.
What is the SMILES notation for [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid?
The canonical SMILES for [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid is CN(C)CCCn1nnnc1SCNC(=O)O.
What is the InChIKey of [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid?
The InChIKey is BAFTZIPGFWCEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O2S/c1-13(2)4-3-5-14-7(10-11-12-14)17-6-9-8(15)16/h9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid?
[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid has a molecular weight of 260.32 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid is sourced from PubChem (CID 54203893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).