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

C20H21N3O2S — CID 87457947

IUPAC[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea
SMILESCCCCCc1cccc(NC(N)=S)c1C(=O)c1cc2cccnc2o1
InChIInChI=1S/C20H21N3O2S/c1-2-3-4-7-13-8-5-10-15(23-20(21)26)17(13)18(24)16-12-14-9-6-11-22-19(14)25-16/h5-6,8-12H,2-4,7H2,1H3,(H3,21,23,26)
InChIKeyWTLHUDCHBVLMNI-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.45
Rot. Bonds7

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

[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea (PubChem CID 87457947) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea.

Molecular Properties

Compound Name[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea
PubChem CID87457947
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea
SMILESCCCCCc1cccc(NC(N)=S)c1C(=O)c1cc2cccnc2o1
InChIInChI=1S/C20H21N3O2S/c1-2-3-4-7-13-8-5-10-15(23-20(21)26)17(13)18(24)16-12-14-9-6-11-22-19(14)25-16/h5-6,8-12H,2-4,7H2,1H3,(H3,21,23,26)
InChIKeyWTLHUDCHBVLMNI-UHFFFAOYSA-N
XLogP4.45
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pentoxyphenyl]thiourea
CID 87458314
[2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea
CID 87455390
[2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea
CID 87658255
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
CID 19845780
[2,3-di(nonyl)phenyl]urea
CID 175243703
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
(3-pentyl-2-pyridinyl)methanol
CID 166644621
furo[2,3-b]pyridine-2-carboximidamide
CID 83677472
2-hydroxy-N-methoxy-6-pentylbenzamide
CID 153372426
N-quinolin-8-ylundecanamide
CID 3567928
2-octoxycarbonyl-6-octylbenzoic acid;quinoline
CID 174950139

Frequently Asked Questions

What is the IUPAC name of [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea?
The IUPAC name of [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea (CID 87457947) is [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea.
What is the SMILES notation for [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea?
The canonical SMILES for [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea is CCCCCc1cccc(NC(N)=S)c1C(=O)c1cc2cccnc2o1.
What is the InChIKey of [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea?
The InChIKey is WTLHUDCHBVLMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-2-3-4-7-13-8-5-10-15(23-20(21)26)17(13)18(24)16-12-14-9-6-11-22-19(14)25-16/h5-6,8-12H,2-4,7H2,1H3,(H3,21,23,26).
What are the key properties of [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea?
[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea has a molecular weight of 367.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea is sourced from PubChem (CID 87457947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).