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

C15H27N5S — CID 54239006

IUPACN-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C)C1CCCCCC1
InChIInChI=1S/C15H27N5S/c1-3-20(13-9-6-4-5-7-10-13)15(21)12-8-11-14-16-17-18-19(14)2/h13H,3-12H2,1-2H3
InChIKeyQOQXHHBQCXCTFK-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.90
Rot. Bonds6

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

N-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide (PubChem CID 54239006) has the molecular formula C15H27N5S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide
PubChem CID54239006
Molecular FormulaC15H27N5S
Molecular Weight309.48 g/mol
Exact Mass309.20
IUPAC NameN-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C)C1CCCCCC1
InChIInChI=1S/C15H27N5S/c1-3-20(13-9-6-4-5-7-10-13)15(21)12-8-11-14-16-17-18-19(14)2/h13H,3-12H2,1-2H3
InChIKeyQOQXHHBQCXCTFK-UHFFFAOYSA-N
XLogP2.90
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.90
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-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The IUPAC name of N-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide (CID 54239006) is N-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for N-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The canonical SMILES for N-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide is CCN(C(=S)CCCc1nnnn1C)C1CCCCCC1.
What is the InChIKey of N-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The InChIKey is QOQXHHBQCXCTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S/c1-3-20(13-9-6-4-5-7-10-13)15(21)12-8-11-14-16-17-18-19(14)2/h13H,3-12H2,1-2H3.
What are the key properties of N-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
N-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide has a molecular weight of 309.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 54239006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).