N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide

C16H29N5S — CID 21295536

IUPACN-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide
SMILESCCCC(=S)N(CC)C1CCCC(c2nnnn2C)CCC1
InChIInChI=1S/C16H29N5S/c1-4-8-15(22)21(5-2)14-11-6-9-13(10-7-12-14)16-17-18-19-20(16)3/h13-14H,4-12H2,1-3H3
InChIKeyZGECQMCXOLLESU-UHFFFAOYSA-N
MW323.51 g/mol
LogP3.47
Rot. Bonds5

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

N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide (PubChem CID 21295536) has the molecular formula C16H29N5S and a molecular weight of 323.51 g/mol. Its IUPAC name is N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide.

Molecular Properties

Compound NameN-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide
PubChem CID21295536
Molecular FormulaC16H29N5S
Molecular Weight323.51 g/mol
Exact Mass323.21
IUPAC NameN-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide
SMILESCCCC(=S)N(CC)C1CCCC(c2nnnn2C)CCC1
InChIInChI=1S/C16H29N5S/c1-4-8-15(22)21(5-2)14-11-6-9-13(10-7-12-14)16-17-18-19-20(16)3/h13-14H,4-12H2,1-3H3
InChIKeyZGECQMCXOLLESU-UHFFFAOYSA-N
XLogP3.47
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide
CID 21295255
N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide
CID 21295390
N-(3,4-dimethylcyclohexyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide
CID 53647027
N-cyclohexyl-N-cyclooctyl-4-(1-methyltetrazol-5-yl)butanethioamide
CID 53780457
N-butyl-N-cyclooctyl-4-(1-methyltetrazol-5-yl)butanethioamide
CID 53784380
N-(2-cyclohexylethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide
CID 53791143
N,N-dimethyl-4-[1-(4-methylcyclohexyl)tetrazol-5-yl]butanethioamide
CID 53842507
N-cyclohexyl-N-methyl-4-[1-(4-methylcyclohexyl)tetrazol-5-yl]butanethioamide
CID 53943624
N-cyclooctyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide
CID 54058769
N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide
CID 54120039
N-cyclohexyl-N-(cyclohexylmethyl)-4-(1-methyltetrazol-5-yl)butanethioamide
CID 54240350
4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide
CID 54355904

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide?
The IUPAC name of N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide (CID 21295536) is N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide.
What is the SMILES notation for N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide?
The canonical SMILES for N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide is CCCC(=S)N(CC)C1CCCC(c2nnnn2C)CCC1.
What is the InChIKey of N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide?
The InChIKey is ZGECQMCXOLLESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S/c1-4-8-15(22)21(5-2)14-11-6-9-13(10-7-12-14)16-17-18-19-20(16)3/h13-14H,4-12H2,1-3H3.
What are the key properties of N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide?
N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide has a molecular weight of 323.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[5-(1-methyltetrazol-5-yl)cyclooctyl]butanethioamide is sourced from PubChem (CID 21295536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).