5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole

C20H30N2S — CID 54088591

IUPAC5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole
SMILESCCCCc1ccc(C2C=NN(C3CCC(CC)CC3)S2)cc1
InChIInChI=1S/C20H30N2S/c1-3-5-6-17-7-11-18(12-8-17)20-15-21-22(23-20)19-13-9-16(4-2)10-14-19/h7-8,11-12,15-16,19-20H,3-6,9-10,13-14H2,1-2H3
InChIKeyMSGGJPUQUPHZPP-UHFFFAOYSA-N
MW330.54 g/mol
LogP5.99
Rot. Bonds6

About 5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole

5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole (PubChem CID 54088591) has the molecular formula C20H30N2S and a molecular weight of 330.54 g/mol. Its IUPAC name is 5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole.

Molecular Properties

Compound Name5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole
PubChem CID54088591
Molecular FormulaC20H30N2S
Molecular Weight330.54 g/mol
Exact Mass330.21
IUPAC Name5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole
SMILESCCCCc1ccc(C2C=NN(C3CCC(CC)CC3)S2)cc1
InChIInChI=1S/C20H30N2S/c1-3-5-6-17-7-11-18(12-8-17)20-15-21-22(23-20)19-13-9-16(4-2)10-14-19/h7-8,11-12,15-16,19-20H,3-6,9-10,13-14H2,1-2H3
InChIKeyMSGGJPUQUPHZPP-UHFFFAOYSA-N
XLogP5.99
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-heptylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole
CID 54482897
2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole
CID 54086678
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-[2-(4-ethylcyclohexyl)ethyl]-4-[4-[2-(4-pentylphenyl)ethyl]cyclohex-2-en-1-yl]benzene
CID 123661068
trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 70371296
N-(4-butylphenyl)-4-ethylcycloheptan-1-amine
CID 65082977
5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
CID 23041252
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
2-(4-butylphenyl)azetidine
CID 55273387
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
2-[4-(4-butylphenyl)piperidin-1-yl]acetyl chloride
CID 141237410

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole?
The IUPAC name of 5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole (CID 54088591) is 5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole.
What is the SMILES notation for 5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole?
The canonical SMILES for 5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole is CCCCc1ccc(C2C=NN(C3CCC(CC)CC3)S2)cc1.
What is the InChIKey of 5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole?
The InChIKey is MSGGJPUQUPHZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2S/c1-3-5-6-17-7-11-18(12-8-17)20-15-21-22(23-20)19-13-9-16(4-2)10-14-19/h7-8,11-12,15-16,19-20H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of 5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole?
5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole has a molecular weight of 330.54 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole is sourced from PubChem (CID 54088591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).