1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea

C15H17N3O2S — CID 75362093

IUPAC1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea
SMILESCOc1cccc2cc(/C(C)=N/NC(=S)NC3CC3)oc12
InChIInChI=1S/C15H17N3O2S/c1-9(17-18-15(21)16-11-6-7-11)13-8-10-4-3-5-12(19-2)14(10)20-13/h3-5,8,11H,6-7H2,1-2H3,(H2,16,18,21)/b17-9+
InChIKeyPQTMOLDLSQGOLO-RQZCQDPDSA-N
MW303.39 g/mol
LogP2.79
Rot. Bonds4

About 1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea

1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea (PubChem CID 75362093) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea
PubChem CID75362093
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea
SMILESCOc1cccc2cc(/C(C)=N/NC(=S)NC3CC3)oc12
InChIInChI=1S/C15H17N3O2S/c1-9(17-18-15(21)16-11-6-7-11)13-8-10-4-3-5-12(19-2)14(10)20-13/h3-5,8,11H,6-7H2,1-2H3,(H2,16,18,21)/b17-9+
InChIKeyPQTMOLDLSQGOLO-RQZCQDPDSA-N
XLogP2.79
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256403
1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175722
7-methoxy-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 78867681
N-[1-(7-methoxy-1-benzofuran-2-yl)ethylidene]hydroxylamine
CID 1489109
1-[(Z)-[(2Z)-1-(7-methoxy-1-benzofuran-2-yl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
CID 162740797
1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175726
2-(2-cyanophenoxy)-N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]acetamide
CID 9467525
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-7-methoxy-1-benzofuran-2-carboxamide
CID 111696335
N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463204
7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide
CID 99987504
N-[(2S)-1-(cyclopentylamino)-3-hydroxy-1-oxopropan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 6722844
N-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 98783372

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea (CID 75362093) is 1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea is COc1cccc2cc(/C(C)=N/NC(=S)NC3CC3)oc12.
What is the InChIKey of 1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea?
The InChIKey is PQTMOLDLSQGOLO-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9(17-18-15(21)16-11-6-7-11)13-8-10-4-3-5-12(19-2)14(10)20-13/h3-5,8,11H,6-7H2,1-2H3,(H2,16,18,21)/b17-9+.
What are the key properties of 1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea?
1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea has a molecular weight of 303.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 75362093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).