[2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea

C22H15ClN2O3S — CID 87658092

IUPAC[2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(Oc2ccc(Cl)cc2)c1C(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H15ClN2O3S/c23-14-8-10-15(11-9-14)27-18-7-3-5-16(25-22(24)29)20(18)21(26)19-12-13-4-1-2-6-17(13)28-19/h1-12H,(H3,24,25,29)
InChIKeyGPKKOOKWINDKGG-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.76
Rot. Bonds5

About [2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea

[2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea (PubChem CID 87658092) has the molecular formula C22H15ClN2O3S and a molecular weight of 422.89 g/mol. Its IUPAC name is [2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea.

Molecular Properties

Compound Name[2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea
PubChem CID87658092
Molecular FormulaC22H15ClN2O3S
Molecular Weight422.89 g/mol
Exact Mass422.05
IUPAC Name[2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(Oc2ccc(Cl)cc2)c1C(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H15ClN2O3S/c23-14-8-10-15(11-9-14)27-18-7-3-5-16(25-22(24)29)20(18)21(26)19-12-13-4-1-2-6-17(13)28-19/h1-12H,(H3,24,25,29)
InChIKeyGPKKOOKWINDKGG-UHFFFAOYSA-N
XLogP5.76
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea
CID 87658255
N-(2-phenoxyphenyl)-1-benzofuran-2-carboxamide
CID 2497370
[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea
CID 87458314
N-(2-amino-4-chlorophenyl)-1-benzofuran-2-carboxamide
CID 24697022
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1422056
[4-(2-chlorophenoxy)phenyl]thiourea
CID 13275077
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
2-chloro-6-(4-methoxyphenoxy)benzenecarbothioamide
CID 62497049
1-benzofuran-2-yl-(2-bromo-6-fluorophenyl)methanone
CID 114885395
N-(5-chloro-2,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 7751403
(4-chlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone
CID 2797594
1-(1-benzofuran-2-yl)-2-(2-chlorophenoxy)ethanone
CID 7816108

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea?
The IUPAC name of [2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea (CID 87658092) is [2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea.
What is the SMILES notation for [2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea?
The canonical SMILES for [2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea is NC(=S)Nc1cccc(Oc2ccc(Cl)cc2)c1C(=O)c1cc2ccccc2o1.
What is the InChIKey of [2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea?
The InChIKey is GPKKOOKWINDKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O3S/c23-14-8-10-15(11-9-14)27-18-7-3-5-16(25-22(24)29)20(18)21(26)19-12-13-4-1-2-6-17(13)28-19/h1-12H,(H3,24,25,29).
What are the key properties of [2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea?
[2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea has a molecular weight of 422.89 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-carbonyl)-3-(4-chlorophenoxy)phenyl]thiourea is sourced from PubChem (CID 87658092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).