2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine

C22H30N6S — CID 71037975

IUPAC2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=Nc1cccc2sc3cccc(N=C(N(C)C)N(C)C)c3c12)N(C)C
InChIInChI=1S/C22H30N6S/c1-25(2)21(26(3)4)23-15-11-9-13-17-19(15)20-16(12-10-14-18(20)29-17)24-22(27(5)6)28(7)8/h9-14H,1-8H3
InChIKeyIWDUNBODYDMHKY-UHFFFAOYSA-N
MW410.59 g/mol
LogP4.28
Rot. Bonds2

About 2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine

2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine (PubChem CID 71037975) has the molecular formula C22H30N6S and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine
PubChem CID71037975
Molecular FormulaC22H30N6S
Molecular Weight410.59 g/mol
Exact Mass410.23
IUPAC Name2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=Nc1cccc2sc3cccc(N=C(N(C)C)N(C)C)c3c12)N(C)C
InChIInChI=1S/C22H30N6S/c1-25(2)21(26(3)4)23-15-11-9-13-17-19(15)20-16(12-10-14-18(20)29-17)24-22(27(5)6)28(7)8/h9-14H,1-8H3
InChIKeyIWDUNBODYDMHKY-UHFFFAOYSA-N
XLogP4.28
TPSA37.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine (CID 71037975) is 2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine is CN(C)C(=Nc1cccc2sc3cccc(N=C(N(C)C)N(C)C)c3c12)N(C)C.
What is the InChIKey of 2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine?
The InChIKey is IWDUNBODYDMHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6S/c1-25(2)21(26(3)4)23-15-11-9-13-17-19(15)20-16(12-10-14-18(20)29-17)24-22(27(5)6)28(7)8/h9-14H,1-8H3.
What are the key properties of 2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine?
2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine has a molecular weight of 410.59 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[bis(dimethylamino)methylideneamino]dibenzothiophen-1-yl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 71037975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).