N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide

C20H35N5O2S — CID 88650019

IUPACN,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCOC1CCC(N(C(=S)CCCc2nnnn2C)C2CCC(OC)CC2)CC1
InChIInChI=1S/C20H35N5O2S/c1-24-19(21-22-23-24)5-4-6-20(28)25(15-7-11-17(26-2)12-8-15)16-9-13-18(27-3)14-10-16/h15-18H,4-14H2,1-3H3
InChIKeyUNONXOORIPXWSE-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.08
Rot. Bonds8

About N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide

N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide (PubChem CID 88650019) has the molecular formula C20H35N5O2S and a molecular weight of 409.60 g/mol. Its IUPAC name is N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
PubChem CID88650019
Molecular FormulaC20H35N5O2S
Molecular Weight409.60 g/mol
Exact Mass409.25
IUPAC NameN,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCOC1CCC(N(C(=S)CCCc2nnnn2C)C2CCC(OC)CC2)CC1
InChIInChI=1S/C20H35N5O2S/c1-24-19(21-22-23-24)5-4-6-20(28)25(15-7-11-17(26-2)12-8-15)16-9-13-18(27-3)14-10-16/h15-18H,4-14H2,1-3H3
InChIKeyUNONXOORIPXWSE-UHFFFAOYSA-N
XLogP3.08
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxycyclohexyl)-4-(1-methyl-1,2,3,4-tetrazol-5-yl)thio-butyramide
CID 53790851
N-ethyl-N-cyclohexyl-4-[1-(2-methoxycyclohexyl)-1,2,3,4-tetrazol-5-yl]thio-butyramide
CID 21295432
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
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
N-(3,4-dimethoxycyclohexyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide
CID 53950013
4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]-N-(4-methoxycyclohexyl)-N-methylbutanethioamide
CID 53991974
4-(1-cyclohexyltetrazol-5-yl)-N-ethyl-N-(2-methoxycyclohexyl)butanethioamide
CID 53999938
N,N-diethyl-4-[1-(4-hydroxycyclohexyl)tetrazol-5-yl]butanethioamide
CID 54051382

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
The IUPAC name of N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide (CID 88650019) is N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
The canonical SMILES for N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide is COC1CCC(N(C(=S)CCCc2nnnn2C)C2CCC(OC)CC2)CC1.
What is the InChIKey of N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
The InChIKey is UNONXOORIPXWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S/c1-24-19(21-22-23-24)5-4-6-20(28)25(15-7-11-17(26-2)12-8-15)16-9-13-18(27-3)14-10-16/h15-18H,4-14H2,1-3H3.
What are the key properties of N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide has a molecular weight of 409.60 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-methoxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 88650019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).