N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide

C15H27N5OS — CID 54051382

IUPACN,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide
SMILESCCN(CC)C(=S)CCCc1nnnn1C1CCC(O)CC1
InChIInChI=1S/C15H27N5OS/c1-3-19(4-2)15(22)7-5-6-14-16-17-18-20(14)12-8-10-13(21)11-9-12/h12-13,21H,3-11H2,1-2H3
InChIKeyLTCKALAPEXQKSU-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.14
Rot. Bonds7

About N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide

N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide (PubChem CID 54051382) has the molecular formula C15H27N5OS and a molecular weight of 325.48 g/mol. Its IUPAC name is N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide.

Molecular Properties

Compound NameN,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide
PubChem CID54051382
Molecular FormulaC15H27N5OS
Molecular Weight325.48 g/mol
Exact Mass325.19
IUPAC NameN,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide
SMILESCCN(CC)C(=S)CCCc1nnnn1C1CCC(O)CC1
InChIInChI=1S/C15H27N5OS/c1-3-19(4-2)15(22)7-5-6-14-16-17-18-20(14)12-8-10-13(21)11-9-12/h12-13,21H,3-11H2,1-2H3
InChIKeyLTCKALAPEXQKSU-UHFFFAOYSA-N
XLogP2.14
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(2-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
CID 21153946
N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
CID 21295521
N-(cyclohexylmethyl)-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide
CID 53707754
[4-[4-(1-Ethyltetrazol-5-yl)butanethioyl-methylamino]cyclohexyl] acetate
CID 53742842
N-cyclohexyl-N-(2-hydroxyethyl)-4-(1-methyltetrazol-5-yl)butanethioamide
CID 53766700
O-methyl 4-[1-(4-methoxycyclohexyl)tetrazol-5-yl]butanethioate
CID 53848331
N-cyclohexyl-N-ethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide
CID 53869691
N-(4-hydroxycyclohexyl)-N-(2-hydroxyethyl)-4-(1-methyltetrazol-5-yl)butanethioamide
CID 53870326
O-methyl 4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioate
CID 53914851
4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-(4-methoxycyclohexyl)-N-methylbutanethioamide
CID 53991974
N-cyclohexyl-4-[1-(3,4-dihydroxycyclohexyl)tetrazol-5-yl]-N-methylbutanethioamide
CID 54115403
N-(cyclohexylmethyl)-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
CID 54145386

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide?
The IUPAC name of N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide (CID 54051382) is N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide.
What is the SMILES notation for N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide?
The canonical SMILES for N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide is CCN(CC)C(=S)CCCc1nnnn1C1CCC(O)CC1.
What is the InChIKey of N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide?
The InChIKey is LTCKALAPEXQKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS/c1-3-19(4-2)15(22)7-5-6-14-16-17-18-20(14)12-8-10-13(21)11-9-12/h12-13,21H,3-11H2,1-2H3.
What are the key properties of N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide?
N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide has a molecular weight of 325.48 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide is sourced from PubChem (CID 54051382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).