1-benzyl-3-(furan-2-carbonylamino)thiourea

C13H13N3O2S — CID 865908

IUPAC1-benzyl-3-(furan-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccco1
InChIInChI=1S/C13H13N3O2S/c17-12(11-7-4-8-18-11)15-16-13(19)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)(H2,14,16,19)
InChIKeyZNESDGIEXZIHAU-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.59
Rot. Bonds3

About 1-benzyl-3-(furan-2-carbonylamino)thiourea

1-benzyl-3-(furan-2-carbonylamino)thiourea (PubChem CID 865908) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-benzyl-3-(furan-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(furan-2-carbonylamino)thiourea
PubChem CID865908
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-benzyl-3-(furan-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccco1
InChIInChI=1S/C13H13N3O2S/c17-12(11-7-4-8-18-11)15-16-13(19)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)(H2,14,16,19)
InChIKeyZNESDGIEXZIHAU-UHFFFAOYSA-N
XLogP1.59
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-Benzyl-3-furfuryl-2-thiourea
CID 4604028
2-(2-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide
CID 843888
N'-benzoyl-2-furohydrazide
CID 687074
Furan-2-carboxylic acid N'-(3-phenyl-acryloyl)-hydrazide
CID 809418
N-(furan-2-ylmethylcarbamothioyl)-3-phenylpropanamide
CID 1253159
1-[(2,2-Diphenylacetyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 1842917
1-(Furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea
CID 2027767
N-(2-furylmethyl)-2-(2-hydroxy-2-methylpropanoyl)hydrazinecarbothioamide
CID 2210524
N-[(4-chlorophenyl)methylcarbamothioyl]furan-2-carboxamide
CID 2374475
N-{[(2-furylcarbonylamino)amino]thioxomethyl}benzamide
CID 2729195
N1-(2-furylmethyl)-2-[4-(tert-butyl)benzoyl]hydrazine-1-carbothioamide
CID 2743313
N-benzyl-2-(2-methyl-3-furoyl)hydrazinecarbothioamide
CID 843847

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(furan-2-carbonylamino)thiourea?
The IUPAC name of 1-benzyl-3-(furan-2-carbonylamino)thiourea (CID 865908) is 1-benzyl-3-(furan-2-carbonylamino)thiourea.
What is the SMILES notation for 1-benzyl-3-(furan-2-carbonylamino)thiourea?
The canonical SMILES for 1-benzyl-3-(furan-2-carbonylamino)thiourea is O=C(NNC(=S)NCc1ccccc1)c1ccco1.
What is the InChIKey of 1-benzyl-3-(furan-2-carbonylamino)thiourea?
The InChIKey is ZNESDGIEXZIHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-12(11-7-4-8-18-11)15-16-13(19)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)(H2,14,16,19).
What are the key properties of 1-benzyl-3-(furan-2-carbonylamino)thiourea?
1-benzyl-3-(furan-2-carbonylamino)thiourea has a molecular weight of 275.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(furan-2-carbonylamino)thiourea is sourced from PubChem (CID 865908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).