1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine

C17H15N5S2 — CID 71385419

IUPAC1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine
SMILESCc1cccc2sc(N=C(N)Nc3nc4c(C)cccc4s3)nc12
InChIInChI=1S/C17H15N5S2/c1-9-5-3-7-11-13(9)19-16(23-11)21-15(18)22-17-20-14-10(2)6-4-8-12(14)24-17/h3-8H,1-2H3,(H3,18,19,20,21,22)
InChIKeyOIGFZBOCGYMACF-UHFFFAOYSA-N
MW353.48 g/mol
LogP4.58
Rot. Bonds2

About 1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine

1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine (PubChem CID 71385419) has the molecular formula C17H15N5S2 and a molecular weight of 353.48 g/mol. Its IUPAC name is 1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine.

Molecular Properties

Compound Name1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine
PubChem CID71385419
Molecular FormulaC17H15N5S2
Molecular Weight353.48 g/mol
Exact Mass353.08
IUPAC Name1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine
SMILESCc1cccc2sc(N=C(N)Nc3nc4c(C)cccc4s3)nc12
InChIInChI=1S/C17H15N5S2/c1-9-5-3-7-11-13(9)19-16(23-11)21-15(18)22-17-20-14-10(2)6-4-8-12(14)24-17/h3-8H,1-2H3,(H3,18,19,20,21,22)
InChIKeyOIGFZBOCGYMACF-UHFFFAOYSA-N
XLogP4.58
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
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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Related Compounds

2-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)guanidine
CID 45077657
bis(4-methyl-1,3-benzothiazol-2-yl)diazene
CID 154148255
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide
CID 101405851
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733
(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119266077
(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98221571
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952216
2-(2,6-dichlorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4042100
3-amino-N-(4-methyl-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 18138512

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine?
The IUPAC name of 1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine (CID 71385419) is 1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine.
What is the SMILES notation for 1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine?
The canonical SMILES for 1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine is Cc1cccc2sc(N=C(N)Nc3nc4c(C)cccc4s3)nc12.
What is the InChIKey of 1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine?
The InChIKey is OIGFZBOCGYMACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S2/c1-9-5-3-7-11-13(9)19-16(23-11)21-15(18)22-17-20-14-10(2)6-4-8-12(14)24-17/h3-8H,1-2H3,(H3,18,19,20,21,22).
What are the key properties of 1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine?
1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine has a molecular weight of 353.48 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine is sourced from PubChem (CID 71385419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).