2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol

C11H14N2OS — CID 115224002

IUPAC2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
SMILESCc1nc2cc(CNCCS)ccc2o1
InChIInChI=1S/C11H14N2OS/c1-8-13-10-6-9(7-12-4-5-15)2-3-11(10)14-8/h2-3,6,12,15H,4-5,7H2,1H3
InChIKeyJULKOZKHDUNYTR-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.16
Rot. Bonds4

About 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol

2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol (PubChem CID 115224002) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
PubChem CID115224002
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
SMILESCc1nc2cc(CNCCS)ccc2o1
InChIInChI=1S/C11H14N2OS/c1-8-13-10-6-9(7-12-4-5-15)2-3-11(10)14-8/h2-3,6,12,15H,4-5,7H2,1H3
InChIKeyJULKOZKHDUNYTR-UHFFFAOYSA-N
XLogP2.16
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol with MolForge

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

Launch Full Analysis

Related Compounds

N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile
CID 115230914
3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
CID 115200643
2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine
CID 115204917
2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
CID 115135941
2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol
CID 115224265
methyl 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]acetate
CID 115232907
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951
2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propan-1-ol
CID 115133411
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242952
5-bromo-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]furan-2-carboxamide
CID 110794899
N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1-piperidin-3-ylmethanamine
CID 115209662

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol?
The IUPAC name of 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol (CID 115224002) is 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol?
The canonical SMILES for 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol is Cc1nc2cc(CNCCS)ccc2o1.
What is the InChIKey of 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol?
The InChIKey is JULKOZKHDUNYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-8-13-10-6-9(7-12-4-5-15)2-3-11(10)14-8/h2-3,6,12,15H,4-5,7H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol?
2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol has a molecular weight of 222.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol is sourced from PubChem (CID 115224002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).