1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea

C16H22N2OS — CID 8563844

IUPAC1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea
SMILESCCCNC(=S)N(C)Cc1c(CC)oc2ccccc12
InChIInChI=1S/C16H22N2OS/c1-4-10-17-16(20)18(3)11-13-12-8-6-7-9-15(12)19-14(13)5-2/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)
InChIKeyMQNUCOWQOVZYNK-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.71
Rot. Bonds5

About 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea

1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea (PubChem CID 8563844) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea.

Molecular Properties

Compound Name1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea
PubChem CID8563844
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea
SMILESCCCNC(=S)N(C)Cc1c(CC)oc2ccccc12
InChIInChI=1S/C16H22N2OS/c1-4-10-17-16(20)18(3)11-13-12-8-6-7-9-15(12)19-14(13)5-2/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)
InChIKeyMQNUCOWQOVZYNK-UHFFFAOYSA-N
XLogP3.71
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
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-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea?
The IUPAC name of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea (CID 8563844) is 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea.
What is the SMILES notation for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea?
The canonical SMILES for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea is CCCNC(=S)N(C)Cc1c(CC)oc2ccccc12.
What is the InChIKey of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea?
The InChIKey is MQNUCOWQOVZYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-4-10-17-16(20)18(3)11-13-12-8-6-7-9-15(12)19-14(13)5-2/h6-9H,4-5,10-11H2,1-3H3,(H,17,20).
What are the key properties of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea?
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea has a molecular weight of 290.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea is sourced from PubChem (CID 8563844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).