N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide

C20H35N5OS — CID 54540518

IUPACN-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide
SMILESOCCN(CC1CCCCC1)C(=S)CCCc1nnnn1C1CCCCC1
InChIInChI=1S/C20H35N5OS/c26-15-14-24(16-17-8-3-1-4-9-17)20(27)13-7-12-19-21-22-23-25(19)18-10-5-2-6-11-18/h17-18,26H,1-16H2
InChIKeyZCVYGGIZFNRLIW-UHFFFAOYSA-N
MW393.60 g/mol
LogP3.70
Rot. Bonds9

About N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide

N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide (PubChem CID 54540518) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide
PubChem CID54540518
Molecular FormulaC20H35N5OS
Molecular Weight393.60 g/mol
Exact Mass393.26
IUPAC NameN-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide
SMILESOCCN(CC1CCCCC1)C(=S)CCCc1nnnn1C1CCCCC1
InChIInChI=1S/C20H35N5OS/c26-15-14-24(16-17-8-3-1-4-9-17)20(27)13-7-12-19-21-22-23-25(19)18-10-5-2-6-11-18/h17-18,26H,1-16H2
InChIKeyZCVYGGIZFNRLIW-UHFFFAOYSA-N
XLogP3.70
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 53.70
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 N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide?
The IUPAC name of N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide (CID 54540518) is N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide.
What is the SMILES notation for N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide?
The canonical SMILES for N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide is OCCN(CC1CCCCC1)C(=S)CCCc1nnnn1C1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide?
The InChIKey is ZCVYGGIZFNRLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS/c26-15-14-24(16-17-8-3-1-4-9-17)20(27)13-7-12-19-21-22-23-25(19)18-10-5-2-6-11-18/h17-18,26H,1-16H2.
What are the key properties of N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide?
N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide has a molecular weight of 393.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4-(1-cyclohexyltetrazol-5-yl)-N-(2-hydroxyethyl)butanethioamide is sourced from PubChem (CID 54540518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).