1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea

C16H17N3O2S — CID 2815772

IUPAC1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea
SMILESS=C(NCc1ccco1)NCC1CC(c2ccccc2)=NO1
InChIInChI=1S/C16H17N3O2S/c22-16(17-10-13-7-4-8-20-13)18-11-14-9-15(19-21-14)12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H2,17,18,22)
InChIKeyJENHCPKNUZHMMR-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.44
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea

1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea (PubChem CID 2815772) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea
PubChem CID2815772
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea
SMILESS=C(NCc1ccco1)NCC1CC(c2ccccc2)=NO1
InChIInChI=1S/C16H17N3O2S/c22-16(17-10-13-7-4-8-20-13)18-11-14-9-15(19-21-14)12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H2,17,18,22)
InChIKeyJENHCPKNUZHMMR-UHFFFAOYSA-N
XLogP2.44
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
CID 2978505
1-(furan-2-ylmethyl)-3-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124721358
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556
(5S)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503726
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218
(5R)-N-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302290
N-(furan-2-ylmethylcarbamothioyl)cyclopropanecarboxamide
CID 1243044
1-benzyl-3-[2-(furan-2-yl)ethyl]thiourea
CID 8728003
1-[2-(4-fluorophenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 8618969
1-cyclopentyl-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8789325
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 73149518
1-dodecyl-3-(furan-2-ylmethyl)thiourea
CID 19651410

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea (CID 2815772) is 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea is S=C(NCc1ccco1)NCC1CC(c2ccccc2)=NO1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea?
The InChIKey is JENHCPKNUZHMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c22-16(17-10-13-7-4-8-20-13)18-11-14-9-15(19-21-14)12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H2,17,18,22).
What are the key properties of 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea?
1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea has a molecular weight of 315.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea is sourced from PubChem (CID 2815772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).