methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate

C17H22N2OS — CID 134086903

IUPACmethyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate
SMILESCCc1cccc(CC)c1N/C(=N/Cc1ccco1)SC
InChIInChI=1S/C17H22N2OS/c1-4-13-8-6-9-14(5-2)16(13)19-17(21-3)18-12-15-10-7-11-20-15/h6-11H,4-5,12H2,1-3H3,(H,18,19)
InChIKeyZJYQSJOTBHZFSI-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.74
Rot. Bonds5

About methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate

methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate (PubChem CID 134086903) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate
PubChem CID134086903
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Namemethyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate
SMILESCCc1cccc(CC)c1N/C(=N/Cc1ccco1)SC
InChIInChI=1S/C17H22N2OS/c1-4-13-8-6-9-14(5-2)16(13)19-17(21-3)18-12-15-10-7-11-20-15/h6-11H,4-5,12H2,1-3H3,(H,18,19)
InChIKeyZJYQSJOTBHZFSI-UHFFFAOYSA-N
XLogP4.74
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111022365
4-N-(2,6-diethylphenyl)-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109046593
methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate
CID 6485160
N-(2,6-diethylphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46407045
tert-butyl N-[1-(2,6-diethylanilino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
CID 11523892
2-(furan-2-ylmethyl)-1-propylguanidine
CID 62362161
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-amino-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 116511394
2-(4-acetamidophenyl)-N-(furan-2-ylmethyl)ethanimidoyl cyanide
CID 7308521
1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611589
2-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-3-(3-methylsulfanylpropyl)guanidine
CID 75423196
N'-(2-ethyl-6-methylphenyl)-N-(furan-2-ylmethyl)ethane-1,2-diamine
CID 54809826

Frequently Asked Questions

What is the IUPAC name of methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate (CID 134086903) is methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate is CCc1cccc(CC)c1N/C(=N/Cc1ccco1)SC.
What is the InChIKey of methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate?
The InChIKey is ZJYQSJOTBHZFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-4-13-8-6-9-14(5-2)16(13)19-17(21-3)18-12-15-10-7-11-20-15/h6-11H,4-5,12H2,1-3H3,(H,18,19).
What are the key properties of methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate?
methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate has a molecular weight of 302.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 134086903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).