[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea

C20H21N3O3S — CID 87458314

IUPAC[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea
SMILESCCCCCOc1cccc(NC(N)=S)c1C(=O)c1cc2cccnc2o1
InChIInChI=1S/C20H21N3O3S/c1-2-3-4-11-25-15-9-5-8-14(23-20(21)27)17(15)18(24)16-12-13-7-6-10-22-19(13)26-16/h5-10,12H,2-4,11H2,1H3,(H3,21,23,27)
InChIKeyNRRXQEMLDJLGKO-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.28
Rot. Bonds8

About [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea

[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea (PubChem CID 87458314) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea.

Molecular Properties

Compound Name[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea
PubChem CID87458314
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea
SMILESCCCCCOc1cccc(NC(N)=S)c1C(=O)c1cc2cccnc2o1
InChIInChI=1S/C20H21N3O3S/c1-2-3-4-11-25-15-9-5-8-14(23-20(21)27)17(15)18(24)16-12-13-7-6-10-22-19(13)26-16/h5-10,12H,2-4,11H2,1H3,(H3,21,23,27)
InChIKeyNRRXQEMLDJLGKO-UHFFFAOYSA-N
XLogP4.28
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea
CID 87457947
[2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea
CID 87658255
[2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea
CID 87455390
N-(2-fluoro-3-octoxyphenyl)quinoline-6-carboxamide
CID 143859417
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041861
2-[(2-pentoxybenzoyl)amino]benzamide
CID 4946529
4-butoxy-3-methoxy-N-quinolin-8-ylbenzamide
CID 26123508
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide
CID 11223346
N-(2-butoxyphenyl)-5-chloro-1-benzofuran-2-carboxamide
CID 19240940
2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001704
2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001703

Frequently Asked Questions

What is the IUPAC name of [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea?
The IUPAC name of [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea (CID 87458314) is [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea.
What is the SMILES notation for [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea?
The canonical SMILES for [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea is CCCCCOc1cccc(NC(N)=S)c1C(=O)c1cc2cccnc2o1.
What is the InChIKey of [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea?
The InChIKey is NRRXQEMLDJLGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-3-4-11-25-15-9-5-8-14(23-20(21)27)17(15)18(24)16-12-13-7-6-10-22-19(13)26-16/h5-10,12H,2-4,11H2,1H3,(H3,21,23,27).
What are the key properties of [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea?
[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea has a molecular weight of 383.47 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea is sourced from PubChem (CID 87458314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).