1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea

C21H21N3O3S — CID 8654610

IUPAC1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)c2ccc(COc3ccccc3)o2)cc1
InChIInChI=1S/C21H21N3O3S/c1-2-15-8-10-16(11-9-15)22-21(28)24-23-20(25)19-13-12-18(27-19)14-26-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H,23,25)(H2,22,24,28)
InChIKeyOLBNDRSDDGMXID-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.05
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea

1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea (PubChem CID 8654610) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea
PubChem CID8654610
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)c2ccc(COc3ccccc3)o2)cc1
InChIInChI=1S/C21H21N3O3S/c1-2-15-8-10-16(11-9-15)22-21(28)24-23-20(25)19-13-12-18(27-19)14-26-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H,23,25)(H2,22,24,28)
InChIKeyOLBNDRSDDGMXID-UHFFFAOYSA-N
XLogP4.05
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.05
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

1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea
CID 8616375
N'-[2-(4-ethylphenoxy)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 26717724
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 26774462
5-[(4-methylphenoxy)methyl]-N-phenylfuran-2-carboxamide
CID 7454734
N-methyl-5-(phenoxymethyl)furan-2-carboxamide
CID 7678218
N'-(2-methoxyacetyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31466053
5-[(4-butan-2-ylphenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19450467
N'-[2-(4-ethoxyphenoxy)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 9219862
5-[(2-chlorophenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19457050
N'-(4-methylbenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 7979169
N-(3-methylphenyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 7464174
N'-(4-butoxybenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 9219874

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea (CID 8654610) is 1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea is CCc1ccc(NC(=S)NNC(=O)c2ccc(COc3ccccc3)o2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea?
The InChIKey is OLBNDRSDDGMXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-15-8-10-16(11-9-15)22-21(28)24-23-20(25)19-13-12-18(27-19)14-26-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H,23,25)(H2,22,24,28).
What are the key properties of 1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea?
1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea has a molecular weight of 395.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea is sourced from PubChem (CID 8654610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).