1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea

C19H26N4O2S — CID 87607607

IUPAC1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea
SMILESNC(=S)N(CCCCN1CCCCC1)NC(=O)c1ccc2occc2c1
InChIInChI=1S/C19H26N4O2S/c20-19(26)23(12-5-4-11-22-9-2-1-3-10-22)21-18(24)16-6-7-17-15(14-16)8-13-25-17/h6-8,13-14H,1-5,9-12H2,(H2,20,26)(H,21,24)
InChIKeyZUEPEOHXMGOMQQ-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.89
Rot. Bonds6

About 1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea

1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea (PubChem CID 87607607) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea.

Molecular Properties

Compound Name1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea
PubChem CID87607607
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea
SMILESNC(=S)N(CCCCN1CCCCC1)NC(=O)c1ccc2occc2c1
InChIInChI=1S/C19H26N4O2S/c20-19(26)23(12-5-4-11-22-9-2-1-3-10-22)21-18(24)16-6-7-17-15(14-16)8-13-25-17/h6-8,13-14H,1-5,9-12H2,(H2,20,26)(H,21,24)
InChIKeyZUEPEOHXMGOMQQ-UHFFFAOYSA-N
XLogP2.89
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea?
The IUPAC name of 1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea (CID 87607607) is 1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea.
What is the SMILES notation for 1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea?
The canonical SMILES for 1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea is NC(=S)N(CCCCN1CCCCC1)NC(=O)c1ccc2occc2c1.
What is the InChIKey of 1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea?
The InChIKey is ZUEPEOHXMGOMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c20-19(26)23(12-5-4-11-22-9-2-1-3-10-22)21-18(24)16-6-7-17-15(14-16)8-13-25-17/h6-8,13-14H,1-5,9-12H2,(H2,20,26)(H,21,24).
What are the key properties of 1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea?
1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea has a molecular weight of 374.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-5-carbonylamino)-1-(4-piperidin-1-ylbutyl)thiourea is sourced from PubChem (CID 87607607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).