4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide

C20H35N5S — CID 54355904

IUPAC4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C1CCCCC1)C1CCC(C)CC1
InChIInChI=1S/C20H35N5S/c1-3-24(17-14-12-16(2)13-15-17)20(26)11-7-10-19-21-22-23-25(19)18-8-5-4-6-9-18/h16-18H,3-15H2,1-2H3
InChIKeyUJBRVIRIPRJLBG-UHFFFAOYSA-N
MW377.60 g/mol
LogP4.73
Rot. Bonds7

About 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide

4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide (PubChem CID 54355904) has the molecular formula C20H35N5S and a molecular weight of 377.60 g/mol. Its IUPAC name is 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide.

Molecular Properties

Compound Name4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide
PubChem CID54355904
Molecular FormulaC20H35N5S
Molecular Weight377.60 g/mol
Exact Mass377.26
IUPAC Name4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C1CCCCC1)C1CCC(C)CC1
InChIInChI=1S/C20H35N5S/c1-3-24(17-14-12-16(2)13-15-17)20(26)11-7-10-19-21-22-23-25(19)18-8-5-4-6-9-18/h16-18H,3-15H2,1-2H3
InChIKeyUJBRVIRIPRJLBG-UHFFFAOYSA-N
XLogP4.73
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 54.73
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 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide?
The IUPAC name of 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide (CID 54355904) is 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide.
What is the SMILES notation for 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide?
The canonical SMILES for 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide is CCN(C(=S)CCCc1nnnn1C1CCCCC1)C1CCC(C)CC1.
What is the InChIKey of 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide?
The InChIKey is UJBRVIRIPRJLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S/c1-3-24(17-14-12-16(2)13-15-17)20(26)11-7-10-19-21-22-23-25(19)18-8-5-4-6-9-18/h16-18H,3-15H2,1-2H3.
What are the key properties of 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide?
4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide has a molecular weight of 377.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-methylcyclohexyl)butanethioamide is sourced from PubChem (CID 54355904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).