N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide

C20H21N3O3S — CID 21041861

IUPACN-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cn1
InChIInChI=1S/C20H21N3O3S/c1-2-3-6-11-25-18-10-9-15(13-21-18)22-20(27)23-19(24)17-12-14-7-4-5-8-16(14)26-17/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H2,22,23,24,27)
InChIKeyDLJSGSDJUUAPGV-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.52
Rot. Bonds7

About N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide

N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 21041861) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID21041861
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cn1
InChIInChI=1S/C20H21N3O3S/c1-2-3-6-11-25-18-10-9-15(13-21-18)22-20(27)23-19(24)17-12-14-7-4-5-8-16(14)26-17/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H2,22,23,24,27)
InChIKeyDLJSGSDJUUAPGV-UHFFFAOYSA-N
XLogP4.52
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
CID 25173247
butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 2292185
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide
CID 11223346
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11691472
3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide
CID 59786936
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea
CID 9220418
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
CID 59700775
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041750

Frequently Asked Questions

What is the IUPAC name of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 21041861) is N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cn1.
What is the InChIKey of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is DLJSGSDJUUAPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-3-6-11-25-18-10-9-15(13-21-18)22-20(27)23-19(24)17-12-14-7-4-5-8-16(14)26-17/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H2,22,23,24,27).
What are the key properties of N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide?
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21041861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).