1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea

C17H21N3O3S — CID 9090114

IUPAC1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
SMILESCOc1ccc2oc(C(=O)NNC(=S)NC3CCCC3)c(C)c2c1
InChIInChI=1S/C17H21N3O3S/c1-10-13-9-12(22-2)7-8-14(13)23-15(10)16(21)19-20-17(24)18-11-5-3-4-6-11/h7-9,11H,3-6H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKeyMUBQPAFCCOIONX-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.80
Rot. Bonds3

About 1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea

1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea (PubChem CID 9090114) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
PubChem CID9090114
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
SMILESCOc1ccc2oc(C(=O)NNC(=S)NC3CCCC3)c(C)c2c1
InChIInChI=1S/C17H21N3O3S/c1-10-13-9-12(22-2)7-8-14(13)23-15(10)16(21)19-20-17(24)18-11-5-3-4-6-11/h7-9,11H,3-6H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKeyMUBQPAFCCOIONX-UHFFFAOYSA-N
XLogP2.80
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2671520
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270253
N-(cyclohexylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2644358
5-methoxy-3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 8913378
N'-benzoyl-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 51155700
5-methoxy-3-methyl-N'-[2-(4-methylphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
CID 8873473
N-cyclopentyl-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 16648842
N-cyclohexyl-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 1130073
N'-(4-fluorobenzoyl)-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 7732767
ethyl 4-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]piperidine-1-carboxylate
CID 51193858
N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2469436
N-(2,6-dimethylpiperidin-1-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 3506352

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The IUPAC name of 1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea (CID 9090114) is 1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea is COc1ccc2oc(C(=O)NNC(=S)NC3CCCC3)c(C)c2c1.
What is the InChIKey of 1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The InChIKey is MUBQPAFCCOIONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10-13-9-12(22-2)7-8-14(13)23-15(10)16(21)19-20-17(24)18-11-5-3-4-6-11/h7-9,11H,3-6H2,1-2H3,(H,19,21)(H2,18,20,24).
What are the key properties of 1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea has a molecular weight of 347.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea is sourced from PubChem (CID 9090114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).