6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C13H13ClN6OS — CID 847858

IUPAC6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1
InChIInChI=1S/C13H13ClN6OS/c1-20(2)12-18-10(17-11(15)19-12)6-22-13-16-8-5-7(14)3-4-9(8)21-13/h3-5H,6H2,1-2H3,(H2,15,17,18,19)
InChIKeyCHMSYJVOAKTWCI-UHFFFAOYSA-N
MW336.81 g/mol
LogP2.61
Rot. Bonds4

About 6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 847858) has the molecular formula C13H13ClN6OS and a molecular weight of 336.81 g/mol. Its IUPAC name is 6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID847858
Molecular FormulaC13H13ClN6OS
Molecular Weight336.81 g/mol
Exact Mass336.06
IUPAC Name6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1
InChIInChI=1S/C13H13ClN6OS/c1-20(2)12-18-10(17-11(15)19-12)6-22-13-16-8-5-7(14)3-4-9(8)21-13/h3-5H,6H2,1-2H3,(H2,15,17,18,19)
InChIKeyCHMSYJVOAKTWCI-UHFFFAOYSA-N
XLogP2.61
TPSA93.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 847858) is 6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1.
What is the InChIKey of 6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is CHMSYJVOAKTWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6OS/c1-20(2)12-18-10(17-11(15)19-12)6-22-13-16-8-5-7(14)3-4-9(8)21-13/h3-5H,6H2,1-2H3,(H2,15,17,18,19).
What are the key properties of 6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 336.81 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 847858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).