N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide

C20H35N5OS — CID 21295432

IUPACN-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C1CCCCC1OC)C1CCCCC1
InChIInChI=1S/C20H35N5OS/c1-3-24(16-10-5-4-6-11-16)20(27)15-9-14-19-21-22-23-25(19)17-12-7-8-13-18(17)26-2/h16-18H,3-15H2,1-2H3
InChIKeyVKBKFORZAGWTMN-UHFFFAOYSA-N
MW393.60 g/mol
LogP4.11
Rot. Bonds8

About N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide

N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide (PubChem CID 21295432) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide
PubChem CID21295432
Molecular FormulaC20H35N5OS
Molecular Weight393.60 g/mol
Exact Mass393.26
IUPAC NameN-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C1CCCCC1OC)C1CCCCC1
InChIInChI=1S/C20H35N5OS/c1-3-24(16-10-5-4-6-11-16)20(27)15-9-14-19-21-22-23-25(19)17-12-7-8-13-18(17)26-2/h16-18H,3-15H2,1-2H3
InChIKeyVKBKFORZAGWTMN-UHFFFAOYSA-N
XLogP4.11
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
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-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide?
The IUPAC name of N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide (CID 21295432) is N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide.
What is the SMILES notation for N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide?
The canonical SMILES for N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide is CCN(C(=S)CCCc1nnnn1C1CCCCC1OC)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide?
The InChIKey is VKBKFORZAGWTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS/c1-3-24(16-10-5-4-6-11-16)20(27)15-9-14-19-21-22-23-25(19)17-12-7-8-13-18(17)26-2/h16-18H,3-15H2,1-2H3.
What are the key properties of N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide?
N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide has a molecular weight of 393.60 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-4-[1-(2-methoxycyclohexyl)tetrazol-5-yl]butanethioamide is sourced from PubChem (CID 21295432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).