1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea

C13H17N3O2S — CID 22302452

IUPAC1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea
SMILESCCCCC#Cc1ccc(C(=O)NN(C)C(N)=S)o1
InChIInChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16(2)13(14)19/h8-9H,3-5H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyVFZUOXIGKGBUJR-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.64
Rot. Bonds3

About 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea

1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea (PubChem CID 22302452) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea.

Molecular Properties

Compound Name1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea
PubChem CID22302452
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea
SMILESCCCCC#Cc1ccc(C(=O)NN(C)C(N)=S)o1
InChIInChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16(2)13(14)19/h8-9H,3-5H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyVFZUOXIGKGBUJR-UHFFFAOYSA-N
XLogP1.64
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea?
The IUPAC name of 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea (CID 22302452) is 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea.
What is the SMILES notation for 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea?
The canonical SMILES for 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea is CCCCC#Cc1ccc(C(=O)NN(C)C(N)=S)o1.
What is the InChIKey of 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea?
The InChIKey is VFZUOXIGKGBUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16(2)13(14)19/h8-9H,3-5H2,1-2H3,(H2,14,19)(H,15,17).
What are the key properties of 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea?
1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea has a molecular weight of 279.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-1-methylthiourea is sourced from PubChem (CID 22302452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).