6-(methylamino)-3H-1,3-benzoxazole-2-thione

C8H8N2OS — CID 59864377

IUPAC6-(methylamino)-3H-1,3-benzoxazole-2-thione
SMILESCNc1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C8H8N2OS/c1-9-5-2-3-6-7(4-5)11-8(12)10-6/h2-4,9H,1H3,(H,10,12)
InChIKeyNSVSSFCTJWZLEC-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.53
Rot. Bonds1

About 6-(methylamino)-3H-1,3-benzoxazole-2-thione

6-(methylamino)-3H-1,3-benzoxazole-2-thione (PubChem CID 59864377) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 6-(methylamino)-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-(methylamino)-3H-1,3-benzoxazole-2-thione
PubChem CID59864377
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name6-(methylamino)-3H-1,3-benzoxazole-2-thione
SMILESCNc1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C8H8N2OS/c1-9-5-2-3-6-7(4-5)11-8(12)10-6/h2-4,9H,1H3,(H,10,12)
InChIKeyNSVSSFCTJWZLEC-UHFFFAOYSA-N
XLogP2.53
TPSA40.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzoxazole
CID 712377
3-Methyl-1,3-benzoxazole-2(3H)-thione
CID 139538
6-Amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 6486006
1-(2,5-Dimethoxyphenyl)-3-methyl-2-thiourea
CID 853980
1-(2,5-Dimethoxyphenyl)-3-propyl-2-thiourea
CID 3490298
5-Methoxy-1,3-benzoxazole-2(3H)-thione
CID 2772389
6-Amino-1,3-benzoxazole-2-thiol
CID 13627345
N-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 17266002
6-Nitro-benzooxazole-2-thiol
CID 2064157
Urea, (2,3-dihydro-2-oxo-6-benzoxazolyl)-
CID 3067288
6-amino-1,3-benzoxazol-2(3H)-one
CID 826989
5-Fluorobenzoxazole-2-thiol
CID 10797208

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 6-(methylamino)-3H-1,3-benzoxazole-2-thione (CID 59864377) is 6-(methylamino)-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-(methylamino)-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-(methylamino)-3H-1,3-benzoxazole-2-thione is CNc1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of 6-(methylamino)-3H-1,3-benzoxazole-2-thione?
The InChIKey is NSVSSFCTJWZLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-9-5-2-3-6-7(4-5)11-8(12)10-6/h2-4,9H,1H3,(H,10,12).
What are the key properties of 6-(methylamino)-3H-1,3-benzoxazole-2-thione?
6-(methylamino)-3H-1,3-benzoxazole-2-thione has a molecular weight of 180.23 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 59864377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).