1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea

C20H17N3O3S — CID 2209096

IUPAC1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea
SMILESO=C(NNC(=S)NCc1ccco1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H17N3O3S/c24-19(22-23-20(27)21-12-13-6-5-11-25-13)18-14-7-1-3-9-16(14)26-17-10-4-2-8-15(17)18/h1-11,18H,12H2,(H,22,24)(H2,21,23,27)
InChIKeyXRNUEBHGUHVCSI-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.21
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea

1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea (PubChem CID 2209096) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea
PubChem CID2209096
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea
SMILESO=C(NNC(=S)NCc1ccco1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H17N3O3S/c24-19(22-23-20(27)21-12-13-6-5-11-25-13)18-14-7-1-3-9-16(14)26-17-10-4-2-8-15(17)18/h1-11,18H,12H2,(H,22,24)(H2,21,23,27)
InChIKeyXRNUEBHGUHVCSI-UHFFFAOYSA-N
XLogP3.21
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.21
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-(furan-2-ylmethyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 4028444
(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2140288
N-(furan-2-ylmethylcarbamothioyl)cyclopropanecarboxamide
CID 1243044
1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 8728966
N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide
CID 5112519
1-cyclopentyl-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8789325
1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8786927
N-(furan-2-ylmethylcarbamothioyl)furan-2-carboxamide
CID 702076
[(1R)-1-(furan-2-yl)-2-(9H-xanthene-9-carbonylamino)ethyl]-dimethylazanium
CID 2550517
1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 972013
N-(furan-2-ylmethylcarbamothioyl)-2,2-dimethylpropanamide
CID 17100622
1-N,2-N-bis(furan-2-ylmethyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 5237325

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea (CID 2209096) is 1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea is O=C(NNC(=S)NCc1ccco1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea?
The InChIKey is XRNUEBHGUHVCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-19(22-23-20(27)21-12-13-6-5-11-25-13)18-14-7-1-3-9-16(14)26-17-10-4-2-8-15(17)18/h1-11,18H,12H2,(H,22,24)(H2,21,23,27).
What are the key properties of 1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea?
1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea has a molecular weight of 379.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea is sourced from PubChem (CID 2209096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).