(5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride

C16H22ClN3OS — CID 71901324

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride
SMILESCCc1cccc(CC)c1/N=C(/N)SCc1cc(C)on1.Cl
InChIInChI=1S/C16H21N3OS.ClH/c1-4-12-7-6-8-13(5-2)15(12)18-16(17)21-10-14-9-11(3)20-19-14;/h6-9H,4-5,10H2,1-3H3,(H2,17,18);1H
InChIKeyVFYTUWZNYCPITA-UHFFFAOYSA-N
MW339.89 g/mol
LogP4.41
Rot. Bonds5

About (5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride

(5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride (PubChem CID 71901324) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride
PubChem CID71901324
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride
SMILESCCc1cccc(CC)c1/N=C(/N)SCc1cc(C)on1.Cl
InChIInChI=1S/C16H21N3OS.ClH/c1-4-12-7-6-8-13(5-2)15(12)18-16(17)21-10-14-9-11(3)20-19-14;/h6-9H,4-5,10H2,1-3H3,(H2,17,18);1H
InChIKeyVFYTUWZNYCPITA-UHFFFAOYSA-N
XLogP4.41
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79146896
methyl N'-(2-ethyl-6-methylphenyl)carbamimidothioate
CID 45094873
3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43305486
3-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43304882
3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134396
3-[(2-ethylphenoxy)methyl]-5-methyl-1,2-oxazole
CID 60673786
5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
CID 78848426
(2,3-difluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9380927
N-[(3-chlorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide
CID 9402059
N'-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenecarboximidamide
CID 63176850
(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647442
[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511492

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride (CID 71901324) is (5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride is CCc1cccc(CC)c1/N=C(/N)SCc1cc(C)on1.Cl.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride?
The InChIKey is VFYTUWZNYCPITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.ClH/c1-4-12-7-6-8-13(5-2)15(12)18-16(17)21-10-14-9-11(3)20-19-14;/h6-9H,4-5,10H2,1-3H3,(H2,17,18);1H.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride?
(5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride has a molecular weight of 339.89 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl N'-(2,6-diethylphenyl)carbamimidothioate;hydrochloride is sourced from PubChem (CID 71901324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).