(6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate

C21H35N4S2+ — CID 46926547

IUPAC(6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
SMILESCC1(C)C[n+]2c(CS/C(=N\C3CCCCC3)NC3CCCCC3)csc2N1
InChIInChI=1S/C21H34N4S2/c1-21(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/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)/p+1
InChIKeyOOSUDWRRWZVFEB-UHFFFAOYSA-O
MW407.67 g/mol
LogP5.08
Rot. Bonds4

About (6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate

(6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate (PubChem CID 46926547) has the molecular formula C21H35N4S2+ and a molecular weight of 407.67 g/mol. Its IUPAC name is (6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate.

Molecular Properties

Compound Name(6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
PubChem CID46926547
Molecular FormulaC21H35N4S2+
Molecular Weight407.67 g/mol
Exact Mass407.23
IUPAC Name(6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
SMILESCC1(C)C[n+]2c(CS/C(=N\C3CCCCC3)NC3CCCCC3)csc2N1
InChIInChI=1S/C21H34N4S2/c1-21(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/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)/p+1
InChIKeyOOSUDWRRWZVFEB-UHFFFAOYSA-O
XLogP5.08
TPSA40.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.67
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The IUPAC name of (6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate (CID 46926547) is (6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate.
What is the SMILES notation for (6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The canonical SMILES for (6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate is CC1(C)C[n+]2c(CS/C(=N\C3CCCCC3)NC3CCCCC3)csc2N1.
What is the InChIKey of (6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The InChIKey is OOSUDWRRWZVFEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H34N4S2/c1-21(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/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)/p+1.
What are the key properties of (6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
(6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate has a molecular weight of 407.67 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-5,7-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate is sourced from PubChem (CID 46926547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).