(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate

C42H68N8S4 — CID 158638610

IUPAC(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
SMILESCC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1.CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1
InChIInChI=1S/2C21H34N4S2/c2*1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h2*14,16-17H,3-13,15H2,1-2H3,(H,22,23)
InChIKeyIABXCXBWIKEXEY-UHFFFAOYSA-N
MW813.33 g/mol
LogP10.74
Rot. Bonds8

About (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate

(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate (PubChem CID 158638610) has the molecular formula C42H68N8S4 and a molecular weight of 813.33 g/mol. Its IUPAC name is (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate.

Molecular Properties

Compound Name(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
PubChem CID158638610
Molecular FormulaC42H68N8S4
Molecular Weight813.33 g/mol
Exact Mass812.44
IUPAC Name(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
SMILESCC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1.CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1
InChIInChI=1S/2C21H34N4S2/c2*1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h2*14,16-17H,3-13,15H2,1-2H3,(H,22,23)
InChIKeyIABXCXBWIKEXEY-UHFFFAOYSA-N
XLogP10.74
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.33
LogP ≤ 510.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The IUPAC name of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate (CID 158638610) is (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate.
What is the SMILES notation for (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The canonical SMILES for (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate is CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1.CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1.
What is the InChIKey of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The InChIKey is IABXCXBWIKEXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H34N4S2/c2*1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h2*14,16-17H,3-13,15H2,1-2H3,(H,22,23).
What are the key properties of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate has a molecular weight of 813.33 g/mol, XLogP of 10.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate is sourced from PubChem (CID 158638610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).