methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate

C10H10N2OS2 — CID 71371041

IUPACmethyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate
SMILESCSC(=S)NCc1nc2ccccc2o1
InChIInChI=1S/C10H10N2OS2/c1-15-10(14)11-6-9-12-7-4-2-3-5-8(7)13-9/h2-5H,6H2,1H3,(H,11,14)
InChIKeyAHABQRBDIMXOEB-UHFFFAOYSA-N
MW238.34 g/mol
LogP2.57
Rot. Bonds2

About methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate

methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate (PubChem CID 71371041) has the molecular formula C10H10N2OS2 and a molecular weight of 238.34 g/mol. Its IUPAC name is methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate
PubChem CID71371041
Molecular FormulaC10H10N2OS2
Molecular Weight238.34 g/mol
Exact Mass238.02
IUPAC Namemethyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate
SMILESCSC(=S)NCc1nc2ccccc2o1
InChIInChI=1S/C10H10N2OS2/c1-15-10(14)11-6-9-12-7-4-2-3-5-8(7)13-9/h2-5H,6H2,1H3,(H,11,14)
InChIKeyAHABQRBDIMXOEB-UHFFFAOYSA-N
XLogP2.57
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzoxazol-2-ylmethyl)-3,3-dimethylbutanamide
CID 110711685
N-(1,3-benzoxazol-2-ylmethyl)-4-methoxybenzamide
CID 110711644
1-[4-(1,3-benzoxazol-2-ylmethylamino)phenyl]ethanone
CID 25345215
N-(1,3-benzoxazol-2-ylmethyl)cyclohexanecarboxamide
CID 110711622
2-ethyl-1,3-benzoxazole
CID 23239
N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 138000930
1-(1,3-benzoxazol-2-ylmethyl)-3-cyclohexylurea
CID 110747198
N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline
CID 24674333
N-(1,3-benzoxazol-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 110741805
N-(1,3-benzoxazol-2-ylmethyl)-2-(1H-indol-3-yl)acetamide
CID 110741802
N-(1,3-benzoxazol-2-ylmethyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 70717506
(3R)-N-(1,3-benzoxazol-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine
CID 99632854

Frequently Asked Questions

What is the IUPAC name of methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate?
The IUPAC name of methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate (CID 71371041) is methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate.
What is the SMILES notation for methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate?
The canonical SMILES for methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate is CSC(=S)NCc1nc2ccccc2o1.
What is the InChIKey of methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate?
The InChIKey is AHABQRBDIMXOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS2/c1-15-10(14)11-6-9-12-7-4-2-3-5-8(7)13-9/h2-5H,6H2,1H3,(H,11,14).
What are the key properties of methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate?
methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate has a molecular weight of 238.34 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate is sourced from PubChem (CID 71371041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).