N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide

C18H31N5O2S — CID 88649431

IUPACN-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide
SMILESCN(C(=S)CCCc1nnnn1C1CCC(O)CC1)C1CCC(O)CC1
InChIInChI=1S/C18H31N5O2S/c1-22(13-5-9-15(24)10-6-13)18(26)4-2-3-17-19-20-21-23(17)14-7-11-16(25)12-8-14/h13-16,24-25H,2-12H2,1H3
InChIKeyNRCIUOBEQOPXIH-UHFFFAOYSA-N
MW381.55 g/mol
LogP2.03
Rot. Bonds6

About N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide

N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide (PubChem CID 88649431) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide
PubChem CID88649431
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC NameN-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide
SMILESCN(C(=S)CCCc1nnnn1C1CCC(O)CC1)C1CCC(O)CC1
InChIInChI=1S/C18H31N5O2S/c1-22(13-5-9-15(24)10-6-13)18(26)4-2-3-17-19-20-21-23(17)14-7-11-16(25)12-8-14/h13-16,24-25H,2-12H2,1H3
InChIKeyNRCIUOBEQOPXIH-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-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide (CID 88649431) is N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide is CN(C(=S)CCCc1nnnn1C1CCC(O)CC1)C1CCC(O)CC1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide?
The InChIKey is NRCIUOBEQOPXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-22(13-5-9-15(24)10-6-13)18(26)4-2-3-17-19-20-21-23(17)14-7-11-16(25)12-8-14/h13-16,24-25H,2-12H2,1H3.
What are the key properties of N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide?
N-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)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-(4-hydroxycyclohexyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide is sourced from PubChem (CID 88649431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).