N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide

C8H15N5OS — CID 54532906

IUPACN-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide
SMILESCCCCNC(=O)CCn1[nH]nnc1=S
InChIInChI=1S/C8H15N5OS/c1-2-3-5-9-7(14)4-6-13-8(15)10-11-12-13/h2-6H2,1H3,(H,9,14)(H,10,12,15)
InChIKeyYXTVRWKUZSPVDV-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.64
Rot. Bonds6

About N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide

N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide (PubChem CID 54532906) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide
PubChem CID54532906
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC NameN-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide
SMILESCCCCNC(=O)CCn1[nH]nnc1=S
InChIInChI=1S/C8H15N5OS/c1-2-3-5-9-7(14)4-6-13-8(15)10-11-12-13/h2-6H2,1H3,(H,9,14)(H,10,12,15)
InChIKeyYXTVRWKUZSPVDV-UHFFFAOYSA-N
XLogP0.64
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide?
The IUPAC name of N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide (CID 54532906) is N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide.
What is the SMILES notation for N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide?
The canonical SMILES for N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide is CCCCNC(=O)CCn1[nH]nnc1=S.
What is the InChIKey of N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide?
The InChIKey is YXTVRWKUZSPVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-2-3-5-9-7(14)4-6-13-8(15)10-11-12-13/h2-6H2,1H3,(H,9,14)(H,10,12,15).
What are the key properties of N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide?
N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide has a molecular weight of 229.31 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(5-sulfanylidene-2H-tetrazol-1-yl)propanamide is sourced from PubChem (CID 54532906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).