1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea

C18H17N3O3S — CID 1143567

IUPAC1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C18H17N3O3S/c1-23-14-8-6-12(7-9-14)11-19-18(25)21-20-17(22)16-10-13-4-2-3-5-15(13)24-16/h2-10H,11H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyKQEUPOYYHMJDHY-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.75
Rot. Bonds4

About 1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea

1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 1143567) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID1143567
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C18H17N3O3S/c1-23-14-8-6-12(7-9-14)11-19-18(25)21-20-17(22)16-10-13-4-2-3-5-15(13)24-16/h2-10H,11H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyKQEUPOYYHMJDHY-UHFFFAOYSA-N
XLogP2.75
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea (CID 1143567) is 1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NNC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of 1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is KQEUPOYYHMJDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-14-8-6-12(7-9-14)11-19-18(25)21-20-17(22)16-10-13-4-2-3-5-15(13)24-16/h2-10H,11H2,1H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea?
1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 355.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-carbonylamino)-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 1143567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).