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

C21H34N4S2 — CID 177379164

IUPAC(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate
SMILESCC1(C)CN2C=C(CS/C(=N\C3CCCCC3)NC3CCCCC3)SC2=N1
InChIInChI=1S/C21H34N4S2/c1-21(2)15-25-13-18(27-20(25)24-21)14-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h13,16-17H,3-12,14-15H2,1-2H3,(H,22,23)
InChIKeyUTRSGVIDTHWYNG-UHFFFAOYSA-N
MW406.67 g/mol
LogP5.37
Rot. Bonds4

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

(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate (PubChem CID 177379164) has the molecular formula C21H34N4S2 and a molecular weight of 406.67 g/mol. Its IUPAC name is (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate.

Molecular Properties

Compound Name(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate
PubChem CID177379164
Molecular FormulaC21H34N4S2
Molecular Weight406.67 g/mol
Exact Mass406.22
IUPAC Name(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate
SMILESCC1(C)CN2C=C(CS/C(=N\C3CCCCC3)NC3CCCCC3)SC2=N1
InChIInChI=1S/C21H34N4S2/c1-21(2)15-25-13-18(27-20(25)24-21)14-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h13,16-17H,3-12,14-15H2,1-2H3,(H,22,23)
InChIKeyUTRSGVIDTHWYNG-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 (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The IUPAC name of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate (CID 177379164) is (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate.
What is the SMILES notation for (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The canonical SMILES for (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate is CC1(C)CN2C=C(CS/C(=N\C3CCCCC3)NC3CCCCC3)SC2=N1.
What is the InChIKey of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The InChIKey is UTRSGVIDTHWYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4S2/c1-21(2)15-25-13-18(27-20(25)24-21)14-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h13,16-17H,3-12,14-15H2,1-2H3,(H,22,23).
What are the key properties of (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate 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 (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate is sourced from PubChem (CID 177379164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).