N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide

C18H31N5O2S — CID 54115403

IUPACN-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide
SMILESCN(C(=S)CCCc1nnnn1C1CCC(O)C(O)C1)C1CCCCC1
InChIInChI=1S/C18H31N5O2S/c1-22(13-6-3-2-4-7-13)18(26)9-5-8-17-19-20-21-23(17)14-10-11-15(24)16(25)12-14/h13-16,24-25H,2-12H2,1H3
InChIKeyNJZNADOYJLFRFY-UHFFFAOYSA-N
MW381.55 g/mol
LogP2.03
Rot. Bonds6

About N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide

N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide (PubChem CID 54115403) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide
PubChem CID54115403
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC NameN-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide
SMILESCN(C(=S)CCCc1nnnn1C1CCC(O)C(O)C1)C1CCCCC1
InChIInChI=1S/C18H31N5O2S/c1-22(13-6-3-2-4-7-13)18(26)9-5-8-17-19-20-21-23(17)14-10-11-15(24)16(25)12-14/h13-16,24-25H,2-12H2,1H3
InChIKeyNJZNADOYJLFRFY-UHFFFAOYSA-N
XLogP2.03
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide?
The IUPAC name of N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide (CID 54115403) is N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide.
What is the SMILES notation for N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide?
The canonical SMILES for N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide is CN(C(=S)CCCc1nnnn1C1CCC(O)C(O)C1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide?
The InChIKey is NJZNADOYJLFRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-22(13-6-3-2-4-7-13)18(26)9-5-8-17-19-20-21-23(17)14-10-11-15(24)16(25)12-14/h13-16,24-25H,2-12H2,1H3.
What are the key properties of N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide?
N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide has a molecular weight of 381.55 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide is sourced from PubChem (CID 54115403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).