[2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea

C21H22N2O3S — CID 87658255

IUPAC[2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea
SMILESCCCC(C)Oc1cccc(NC(N)=S)c1C(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H22N2O3S/c1-3-7-13(2)25-17-11-6-9-15(23-21(22)27)19(17)20(24)18-12-14-8-4-5-10-16(14)26-18/h4-6,8-13H,3,7H2,1-2H3,(H3,22,23,27)
InChIKeyFFCPRIRZJBMZRX-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.89
Rot. Bonds7

About [2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea

[2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea (PubChem CID 87658255) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea.

Molecular Properties

Compound Name[2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea
PubChem CID87658255
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea
SMILESCCCC(C)Oc1cccc(NC(N)=S)c1C(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H22N2O3S/c1-3-7-13(2)25-17-11-6-9-15(23-21(22)27)19(17)20(24)18-12-14-8-4-5-10-16(14)26-18/h4-6,8-13H,3,7H2,1-2H3,(H3,22,23,27)
InChIKeyFFCPRIRZJBMZRX-UHFFFAOYSA-N
XLogP4.89
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.89
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-(4-chlorophenoxy)phenyl]thiourea
CID 87658092
[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea
CID 87458314
N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride
CID 87454492
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 16503015
1-benzofuran-2-yl-(3-methoxy-2-propylphenyl)methanone
CID 172762456
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1422056
4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate
CID 91575458
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
(2S)-1-(1-benzofuran-2-yl)-2-(ethylamino)propan-1-one
CID 171632707
N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 39366161
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193834
N-(3-carbamoyl-4-methyl-5-propylthiophen-2-yl)-1-benzofuran-2-carboxamide
CID 70985465

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea?
The IUPAC name of [2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea (CID 87658255) is [2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea.
What is the SMILES notation for [2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea?
The canonical SMILES for [2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea is CCCC(C)Oc1cccc(NC(N)=S)c1C(=O)c1cc2ccccc2o1.
What is the InChIKey of [2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea?
The InChIKey is FFCPRIRZJBMZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-7-13(2)25-17-11-6-9-15(23-21(22)27)19(17)20(24)18-12-14-8-4-5-10-16(14)26-18/h4-6,8-13H,3,7H2,1-2H3,(H3,22,23,27).
What are the key properties of [2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea?
[2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea has a molecular weight of 382.49 g/mol, XLogP of 4.89, 7 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-pentan-2-yloxyphenyl]thiourea is sourced from PubChem (CID 87658255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).