N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide

C16H29N5S — CID 54058769

IUPACN-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C)C1CCCCCCC1
InChIInChI=1S/C16H29N5S/c1-3-21(14-10-7-5-4-6-8-11-14)16(22)13-9-12-15-17-18-19-20(15)2/h14H,3-13H2,1-2H3
InChIKeyLYDQAYBBJFBVTF-UHFFFAOYSA-N
MW323.51 g/mol
LogP3.30
Rot. Bonds6

About N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide

N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide (PubChem CID 54058769) has the molecular formula C16H29N5S and a molecular weight of 323.51 g/mol. Its IUPAC name is N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide
PubChem CID54058769
Molecular FormulaC16H29N5S
Molecular Weight323.51 g/mol
Exact Mass323.21
IUPAC NameN-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C)C1CCCCCCC1
InChIInChI=1S/C16H29N5S/c1-3-21(14-10-7-5-4-6-8-11-14)16(22)13-9-12-15-17-18-19-20(15)2/h14H,3-13H2,1-2H3
InChIKeyLYDQAYBBJFBVTF-UHFFFAOYSA-N
XLogP3.30
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The IUPAC name of N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide (CID 54058769) is N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The canonical SMILES for N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide is CCN(C(=S)CCCc1nnnn1C)C1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The InChIKey is LYDQAYBBJFBVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S/c1-3-21(14-10-7-5-4-6-8-11-14)16(22)13-9-12-15-17-18-19-20(15)2/h14H,3-13H2,1-2H3.
What are the key properties of N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide has a molecular weight of 323.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 54058769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).