2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine

C11H15N3OS — CID 112656777

IUPAC2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine
SMILESCSCCN(C)c1nc2c(N)cccc2o1
InChIInChI=1S/C11H15N3OS/c1-14(6-7-16-2)11-13-10-8(12)4-3-5-9(10)15-11/h3-5H,6-7,12H2,1-2H3
InChIKeyFUUDWCKNCZUPNP-UHFFFAOYSA-N
MW237.33 g/mol
LogP2.21
Rot. Bonds4

About 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine

2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 112656777) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine
PubChem CID112656777
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine
SMILESCSCCN(C)c1nc2c(N)cccc2o1
InChIInChI=1S/C11H15N3OS/c1-14(6-7-16-2)11-13-10-8(12)4-3-5-9(10)15-11/h3-5H,6-7,12H2,1-2H3
InChIKeyFUUDWCKNCZUPNP-UHFFFAOYSA-N
XLogP2.21
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-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 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine (CID 112656777) is 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine is CSCCN(C)c1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is FUUDWCKNCZUPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-14(6-7-16-2)11-13-10-8(12)4-3-5-9(10)15-11/h3-5H,6-7,12H2,1-2H3.
What are the key properties of 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine?
2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 237.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 112656777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).