[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol

C10H12N2OS — CID 115227813

IUPAC[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
SMILESCc1nc2ccc(N(C)CS)cc2o1
InChIInChI=1S/C10H12N2OS/c1-7-11-9-4-3-8(12(2)6-14)5-10(9)13-7/h3-5,14H,6H2,1-2H3
InChIKeyHITNNFDCGUSTNB-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.46
Rot. Bonds2

About [methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol

[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol (PubChem CID 115227813) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is [methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol.

Molecular Properties

Compound Name[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
PubChem CID115227813
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
SMILESCc1nc2ccc(N(C)CS)cc2o1
InChIInChI=1S/C10H12N2OS/c1-7-11-9-4-3-8(12(2)6-14)5-10(9)13-7/h3-5,14H,6H2,1-2H3
InChIKeyHITNNFDCGUSTNB-UHFFFAOYSA-N
XLogP2.46
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol
CID 115223857
5-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]pentan-2-one
CID 115236387
2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115136508
methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
CID 115232332
1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115242854
3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine
CID 115134610
2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol
CID 116908843
N,2-dimethyl-N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-6-amine
CID 115210683
4-hydroxy-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115162920
2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]acetaldehyde
CID 115222828
2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 166505833

Frequently Asked Questions

What is the IUPAC name of [methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol?
The IUPAC name of [methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol (CID 115227813) is [methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol.
What is the SMILES notation for [methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol?
The canonical SMILES for [methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol is Cc1nc2ccc(N(C)CS)cc2o1.
What is the InChIKey of [methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol?
The InChIKey is HITNNFDCGUSTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-7-11-9-4-3-8(12(2)6-14)5-10(9)13-7/h3-5,14H,6H2,1-2H3.
What are the key properties of [methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol?
[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol has a molecular weight of 208.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol is sourced from PubChem (CID 115227813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).