6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C18H16N6S2 — CID 1076245

IUPAC6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C18H16N6S2/c1-11-6-8-12(9-7-11)20-17-23-15(22-16(19)24-17)10-25-18-21-13-4-2-3-5-14(13)26-18/h2-9H,10H2,1H3,(H3,19,20,22,23,24)
InChIKeyDIVSEVVHTAMUHI-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.41
Rot. Bonds5

About 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 1076245) has the molecular formula C18H16N6S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID1076245
Molecular FormulaC18H16N6S2
Molecular Weight380.50 g/mol
Exact Mass380.09
IUPAC Name6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C18H16N6S2/c1-11-6-8-12(9-7-11)20-17-23-15(22-16(19)24-17)10-25-18-21-13-4-2-3-5-14(13)26-18/h2-9H,10H2,1H3,(H3,19,20,22,23,24)
InChIKeyDIVSEVVHTAMUHI-UHFFFAOYSA-N
XLogP4.41
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine 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 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 1076245) is 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is DIVSEVVHTAMUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S2/c1-11-6-8-12(9-7-11)20-17-23-15(22-16(19)24-17)10-25-18-21-13-4-2-3-5-14(13)26-18/h2-9H,10H2,1H3,(H3,19,20,22,23,24).
What are the key properties of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 380.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1076245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).