6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride

C13H22Cl2N4S2 — CID 155167075

IUPAC6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
SMILESCC1(C)CN2C(CSC3=NCCCCN3)=CSC2=N1.Cl.Cl
InChIInChI=1S/C13H20N4S2.2ClH/c1-13(2)9-17-10(8-19-12(17)16-13)7-18-11-14-5-3-4-6-15-11;;/h8H,3-7,9H2,1-2H3,(H,14,15);2*1H
InChIKeyBSHYKHCQQBASBN-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.34
Rot. Bonds2

About 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride

6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride (PubChem CID 155167075) has the molecular formula C13H22Cl2N4S2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride.

Molecular Properties

Compound Name6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
PubChem CID155167075
Molecular FormulaC13H22Cl2N4S2
Molecular Weight369.39 g/mol
Exact Mass368.07
IUPAC Name6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
SMILESCC1(C)CN2C(CSC3=NCCCCN3)=CSC2=N1.Cl.Cl
InChIInChI=1S/C13H20N4S2.2ClH/c1-13(2)9-17-10(8-19-12(17)16-13)7-18-11-14-5-3-4-6-15-11;;/h8H,3-7,9H2,1-2H3,(H,14,15);2*1H
InChIKeyBSHYKHCQQBASBN-UHFFFAOYSA-N
XLogP3.34
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
The IUPAC name of 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride (CID 155167075) is 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride.
What is the SMILES notation for 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
The canonical SMILES for 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride is CC1(C)CN2C(CSC3=NCCCCN3)=CSC2=N1.Cl.Cl.
What is the InChIKey of 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
The InChIKey is BSHYKHCQQBASBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2.2ClH/c1-13(2)9-17-10(8-19-12(17)16-13)7-18-11-14-5-3-4-6-15-11;;/h8H,3-7,9H2,1-2H3,(H,14,15);2*1H.
What are the key properties of 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride has a molecular weight of 369.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride is sourced from PubChem (CID 155167075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).