1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea

C17H21N3O2S — CID 135341183

IUPAC1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea
SMILESCCc1cccc(CC)c1N(NC(=O)c1ccc(C)o1)C(N)=S
InChIInChI=1S/C17H21N3O2S/c1-4-12-7-6-8-13(5-2)15(12)20(17(18)23)19-16(21)14-10-9-11(3)22-14/h6-10H,4-5H2,1-3H3,(H2,18,23)(H,19,21)
InChIKeyPSBXADSPZLLAIX-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.11
Rot. Bonds4

About 1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea

1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea (PubChem CID 135341183) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea
PubChem CID135341183
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea
SMILESCCc1cccc(CC)c1N(NC(=O)c1ccc(C)o1)C(N)=S
InChIInChI=1S/C17H21N3O2S/c1-4-12-7-6-8-13(5-2)15(12)20(17(18)23)19-16(21)14-10-9-11(3)22-14/h6-10H,4-5H2,1-3H3,(H2,18,23)(H,19,21)
InChIKeyPSBXADSPZLLAIX-UHFFFAOYSA-N
XLogP3.11
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea?
The IUPAC name of 1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea (CID 135341183) is 1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea is CCc1cccc(CC)c1N(NC(=O)c1ccc(C)o1)C(N)=S.
What is the InChIKey of 1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea?
The InChIKey is PSBXADSPZLLAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-4-12-7-6-8-13(5-2)15(12)20(17(18)23)19-16(21)14-10-9-11(3)22-14/h6-10H,4-5H2,1-3H3,(H2,18,23)(H,19,21).
What are the key properties of 1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea?
1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea has a molecular weight of 331.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-1-[(5-methylfuran-2-carbonyl)amino]thiourea is sourced from PubChem (CID 135341183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).