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

C19H33N5OS — CID 54365474

IUPAC4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C1CCCCC1)C1CCC(O)CC1
InChIInChI=1S/C19H33N5OS/c1-2-23(15-11-13-17(25)14-12-15)19(26)10-6-9-18-20-21-22-24(18)16-7-4-3-5-8-16/h15-17,25H,2-14H2,1H3
InChIKeyUPMFMOCKLMXGSY-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.45
Rot. Bonds7

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

4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide (PubChem CID 54365474) has the molecular formula C19H33N5OS and a molecular weight of 379.57 g/mol. Its IUPAC name is 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide.

Molecular Properties

Compound Name4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide
PubChem CID54365474
Molecular FormulaC19H33N5OS
Molecular Weight379.57 g/mol
Exact Mass379.24
IUPAC Name4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C1CCCCC1)C1CCC(O)CC1
InChIInChI=1S/C19H33N5OS/c1-2-23(15-11-13-17(25)14-12-15)19(26)10-6-9-18-20-21-22-24(18)16-7-4-3-5-8-16/h15-17,25H,2-14H2,1H3
InChIKeyUPMFMOCKLMXGSY-UHFFFAOYSA-N
XLogP3.45
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxycyclohexyl)butanethioamide?
The IUPAC name of 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide (CID 54365474) is 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide.
What is the SMILES notation for 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide?
The canonical SMILES for 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide is CCN(C(=S)CCCc1nnnn1C1CCCCC1)C1CCC(O)CC1.
What is the InChIKey of 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide?
The InChIKey is UPMFMOCKLMXGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5OS/c1-2-23(15-11-13-17(25)14-12-15)19(26)10-6-9-18-20-21-22-24(18)16-7-4-3-5-8-16/h15-17,25H,2-14H2,1H3.
What are the key properties of 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide?
4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide has a molecular weight of 379.57 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(4-hydroxycyclohexyl)butanethioamide is sourced from PubChem (CID 54365474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).