1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea

C15H20N2OS — CID 139699439

IUPAC1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea
SMILESCCCc1ccc2occ(CCNC(=S)NC)c2c1
InChIInChI=1S/C15H20N2OS/c1-3-4-11-5-6-14-13(9-11)12(10-18-14)7-8-17-15(19)16-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,16,17,19)
InChIKeyLSSBDXUPPQNSTR-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.02
Rot. Bonds5

About 1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea

1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea (PubChem CID 139699439) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea
PubChem CID139699439
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea
SMILESCCCc1ccc2occ(CCNC(=S)NC)c2c1
InChIInChI=1S/C15H20N2OS/c1-3-4-11-5-6-14-13(9-11)12(10-18-14)7-8-17-15(19)16-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,16,17,19)
InChIKeyLSSBDXUPPQNSTR-UHFFFAOYSA-N
XLogP3.02
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea (CID 139699439) is 1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea is CCCc1ccc2occ(CCNC(=S)NC)c2c1.
What is the InChIKey of 1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea?
The InChIKey is LSSBDXUPPQNSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-3-4-11-5-6-14-13(9-11)12(10-18-14)7-8-17-15(19)16-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea?
1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea has a molecular weight of 276.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea is sourced from PubChem (CID 139699439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).