5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate

C21H34N4S2 — CID 25178136

IUPAC5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate
SMILESC1=C(CS/C(=N\C2CCCCCC2)NC2CCCCCC2)N2CCN=C2S1
InChIInChI=1S/C21H34N4S2/c1-2-6-10-17(9-5-1)23-20(24-18-11-7-3-4-8-12-18)26-15-19-16-27-21-22-13-14-25(19)21/h16-18H,1-15H2,(H,23,24)
InChIKeyJCVDTZFSFHPHAJ-UHFFFAOYSA-N
MW406.67 g/mol
LogP5.37
Rot. Bonds4

About 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate

5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate (PubChem CID 25178136) has the molecular formula C21H34N4S2 and a molecular weight of 406.67 g/mol. Its IUPAC name is 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate.

Molecular Properties

Compound Name5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate
PubChem CID25178136
Molecular FormulaC21H34N4S2
Molecular Weight406.67 g/mol
Exact Mass406.22
IUPAC Name5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate
SMILESC1=C(CS/C(=N\C2CCCCCC2)NC2CCCCCC2)N2CCN=C2S1
InChIInChI=1S/C21H34N4S2/c1-2-6-10-17(9-5-1)23-20(24-18-11-7-3-4-8-12-18)26-15-19-16-27-21-22-13-14-25(19)21/h16-18H,1-15H2,(H,23,24)
InChIKeyJCVDTZFSFHPHAJ-UHFFFAOYSA-N
XLogP5.37
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.67
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate?
The IUPAC name of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate (CID 25178136) is 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate.
What is the SMILES notation for 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate?
The canonical SMILES for 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate is C1=C(CS/C(=N\C2CCCCCC2)NC2CCCCCC2)N2CCN=C2S1.
What is the InChIKey of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate?
The InChIKey is JCVDTZFSFHPHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4S2/c1-2-6-10-17(9-5-1)23-20(24-18-11-7-3-4-8-12-18)26-15-19-16-27-21-22-13-14-25(19)21/h16-18H,1-15H2,(H,23,24).
What are the key properties of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate?
5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate has a molecular weight of 406.67 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-di(cycloheptyl)carbamimidothioate is sourced from PubChem (CID 25178136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).