1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea

C15H19N3O2S — CID 9220418

IUPAC1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H19N3O2S/c1-2-3-6-9-16-15(21)18-17-14(19)13-10-11-7-4-5-8-12(11)20-13/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyRLXMLWDMPNOCTE-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.73
Rot. Bonds5

About 1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea

1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea (PubChem CID 9220418) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea.

Molecular Properties

Compound Name1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea
PubChem CID9220418
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H19N3O2S/c1-2-3-6-9-16-15(21)18-17-14(19)13-10-11-7-4-5-8-12(11)20-13/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyRLXMLWDMPNOCTE-UHFFFAOYSA-N
XLogP2.73
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(heptylcarbamoyl)-1-benzofuran-2-carboxamide
CID 59786869
5-bromo-N-pentyl-1-benzofuran-2-carboxamide
CID 19225268
N-(3-iodopropyl)-1-benzofuran-2-carboxamide
CID 114504013
5-amino-N-octyl-1-benzofuran-2-carboxamide
CID 115565943
1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea
CID 11257786
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041861
butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 2292185
N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 7270325
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[(thiophene-2-carbonylamino)carbamothioyl]-1-benzofuran-2-carboxamide
CID 3319055
1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea
CID 9329159
(pentylcarbamothioylamino)urea
CID 3705847

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea?
The IUPAC name of 1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea (CID 9220418) is 1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea.
What is the SMILES notation for 1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea?
The canonical SMILES for 1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea is CCCCCNC(=S)NNC(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea?
The InChIKey is RLXMLWDMPNOCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-2-3-6-9-16-15(21)18-17-14(19)13-10-11-7-4-5-8-12(11)20-13/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea?
1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea has a molecular weight of 305.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea is sourced from PubChem (CID 9220418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).