1,3-benzoxazol-6-yl(methylamino)methanethiol

C9H10N2OS — CID 116954549

IUPAC1,3-benzoxazol-6-yl(methylamino)methanethiol
SMILESCNC(S)c1ccc2ncoc2c1
InChIInChI=1S/C9H10N2OS/c1-10-9(13)6-2-3-7-8(4-6)12-5-11-7/h2-5,9-10,13H,1H3
InChIKeyNWQRUJCWTIHSCF-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.98
Rot. Bonds2

About 1,3-benzoxazol-6-yl(methylamino)methanethiol

1,3-benzoxazol-6-yl(methylamino)methanethiol (PubChem CID 116954549) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 1,3-benzoxazol-6-yl(methylamino)methanethiol.

Molecular Properties

Compound Name1,3-benzoxazol-6-yl(methylamino)methanethiol
PubChem CID116954549
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name1,3-benzoxazol-6-yl(methylamino)methanethiol
SMILESCNC(S)c1ccc2ncoc2c1
InChIInChI=1S/C9H10N2OS/c1-10-9(13)6-2-3-7-8(4-6)12-5-11-7/h2-5,9-10,13H,1H3
InChIKeyNWQRUJCWTIHSCF-UHFFFAOYSA-N
XLogP1.98
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
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

6-propan-2-yl-1,3-benzoxazole
CID 21354846
2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol
CID 116960168
1-(1,3-benzoxazol-6-yl)-N'-methylpropane-1,3-diamine
CID 116932975
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
CID 116830039
1-(1,3-benzoxazol-6-yl)-1-chloro-N,N-dimethylmethanamine
CID 116915255
2-(1,3-benzoxazol-6-yl)propanenitrile
CID 21437237
1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine
CID 116952176
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 116951082
3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)propan-1-ol
CID 116907694
methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate
CID 116960423

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-6-yl(methylamino)methanethiol?
The IUPAC name of 1,3-benzoxazol-6-yl(methylamino)methanethiol (CID 116954549) is 1,3-benzoxazol-6-yl(methylamino)methanethiol.
What is the SMILES notation for 1,3-benzoxazol-6-yl(methylamino)methanethiol?
The canonical SMILES for 1,3-benzoxazol-6-yl(methylamino)methanethiol is CNC(S)c1ccc2ncoc2c1.
What is the InChIKey of 1,3-benzoxazol-6-yl(methylamino)methanethiol?
The InChIKey is NWQRUJCWTIHSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c1-10-9(13)6-2-3-7-8(4-6)12-5-11-7/h2-5,9-10,13H,1H3.
What are the key properties of 1,3-benzoxazol-6-yl(methylamino)methanethiol?
1,3-benzoxazol-6-yl(methylamino)methanethiol has a molecular weight of 194.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-6-yl(methylamino)methanethiol is sourced from PubChem (CID 116954549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).