(1,3-benzoxazol-6-ylamino)methanethiol

C8H8N2OS — CID 115227656

IUPAC(1,3-benzoxazol-6-ylamino)methanethiol
SMILESSCNc1ccc2ncoc2c1
InChIInChI=1S/C8H8N2OS/c12-5-10-6-1-2-7-8(3-6)11-4-9-7/h1-4,10,12H,5H2
InChIKeySBVHMJWYYSFYRI-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.13
Rot. Bonds2

About (1,3-benzoxazol-6-ylamino)methanethiol

(1,3-benzoxazol-6-ylamino)methanethiol (PubChem CID 115227656) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is (1,3-benzoxazol-6-ylamino)methanethiol.

Molecular Properties

Compound Name(1,3-benzoxazol-6-ylamino)methanethiol
PubChem CID115227656
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name(1,3-benzoxazol-6-ylamino)methanethiol
SMILESSCNc1ccc2ncoc2c1
InChIInChI=1S/C8H8N2OS/c12-5-10-6-1-2-7-8(3-6)11-4-9-7/h1-4,10,12H,5H2
InChIKeySBVHMJWYYSFYRI-UHFFFAOYSA-N
XLogP2.13
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.13
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

N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine
CID 174726564
5-(1,3-benzoxazol-6-ylamino)pentanoic acid
CID 115218897
N-(piperidin-3-ylmethyl)-1,3-benzoxazol-6-amine
CID 115209518
4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221838
1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
N-(2-piperidin-3-ylethyl)-1,3-benzoxazol-6-amine
CID 115211281
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid
CID 115248308
3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
CID 115154852
N-(1,3-benzoxazol-6-yl)butanamide
CID 110728829
4-amino-N-(1,3-benzoxazol-6-yl)-2,2-dimethylbutanamide
CID 115156904

Frequently Asked Questions

What is the IUPAC name of (1,3-benzoxazol-6-ylamino)methanethiol?
The IUPAC name of (1,3-benzoxazol-6-ylamino)methanethiol (CID 115227656) is (1,3-benzoxazol-6-ylamino)methanethiol.
What is the SMILES notation for (1,3-benzoxazol-6-ylamino)methanethiol?
The canonical SMILES for (1,3-benzoxazol-6-ylamino)methanethiol is SCNc1ccc2ncoc2c1.
What is the InChIKey of (1,3-benzoxazol-6-ylamino)methanethiol?
The InChIKey is SBVHMJWYYSFYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c12-5-10-6-1-2-7-8(3-6)11-4-9-7/h1-4,10,12H,5H2.
What are the key properties of (1,3-benzoxazol-6-ylamino)methanethiol?
(1,3-benzoxazol-6-ylamino)methanethiol has a molecular weight of 180.23 g/mol, XLogP of 2.13, 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-ylamino)methanethiol is sourced from PubChem (CID 115227656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).