2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine

C24H27N6S+ — CID 129252627

IUPAC2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine
SMILESCc1cc(C=C2Sc3ccccc3N2C)nc(CCCN=C(N)N)[n+]1-c1ccccc1
InChIInChI=1S/C24H27N6S/c1-17-15-18(16-23-29(2)20-11-6-7-12-21(20)31-23)28-22(13-8-14-27-24(25)26)30(17)19-9-4-3-5-10-19/h3-7,9-12,15-16H,8,13-14H2,1-2H3,(H4,25,26,27)/q+1
InChIKeyCWPMYLGTGIPHNG-UHFFFAOYSA-N
MW431.59 g/mol
LogP3.41
Rot. Bonds6

About 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine

2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine (PubChem CID 129252627) has the molecular formula C24H27N6S+ and a molecular weight of 431.59 g/mol. Its IUPAC name is 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine
PubChem CID129252627
Molecular FormulaC24H27N6S+
Molecular Weight431.59 g/mol
Exact Mass431.20
IUPAC Name2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine
SMILESCc1cc(C=C2Sc3ccccc3N2C)nc(CCCN=C(N)N)[n+]1-c1ccccc1
InChIInChI=1S/C24H27N6S/c1-17-15-18(16-23-29(2)20-11-6-7-12-21(20)31-23)28-22(13-8-14-27-24(25)26)30(17)19-9-4-3-5-10-19/h3-7,9-12,15-16H,8,13-14H2,1-2H3,(H4,25,26,27)/q+1
InChIKeyCWPMYLGTGIPHNG-UHFFFAOYSA-N
XLogP3.41
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine (CID 129252627) is 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine is Cc1cc(C=C2Sc3ccccc3N2C)nc(CCCN=C(N)N)[n+]1-c1ccccc1.
What is the InChIKey of 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine?
The InChIKey is CWPMYLGTGIPHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N6S/c1-17-15-18(16-23-29(2)20-11-6-7-12-21(20)31-23)28-22(13-8-14-27-24(25)26)30(17)19-9-4-3-5-10-19/h3-7,9-12,15-16H,8,13-14H2,1-2H3,(H4,25,26,27)/q+1.
What are the key properties of 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine?
2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine has a molecular weight of 431.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine is sourced from PubChem (CID 129252627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).