1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea

C14H14FN3O2S2 — CID 8786927

IUPAC1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea
SMILESO=C(CSc1ccccc1F)NNC(=S)NCc1ccco1
InChIInChI=1S/C14H14FN3O2S2/c15-11-5-1-2-6-12(11)22-9-13(19)17-18-14(21)16-8-10-4-3-7-20-10/h1-7H,8-9H2,(H,17,19)(H2,16,18,21)
InChIKeyGCEURURTMQNYPC-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.21
Rot. Bonds5

About 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea

1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 8786927) has the molecular formula C14H14FN3O2S2 and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID8786927
Molecular FormulaC14H14FN3O2S2
Molecular Weight339.42 g/mol
Exact Mass339.05
IUPAC Name1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea
SMILESO=C(CSc1ccccc1F)NNC(=S)NCc1ccco1
InChIInChI=1S/C14H14FN3O2S2/c15-11-5-1-2-6-12(11)22-9-13(19)17-18-14(21)16-8-10-4-3-7-20-10/h1-7H,8-9H2,(H,17,19)(H2,16,18,21)
InChIKeyGCEURURTMQNYPC-UHFFFAOYSA-N
XLogP2.21
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea (CID 8786927) is 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea is O=C(CSc1ccccc1F)NNC(=S)NCc1ccco1.
What is the InChIKey of 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is GCEURURTMQNYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S2/c15-11-5-1-2-6-12(11)22-9-13(19)17-18-14(21)16-8-10-4-3-7-20-10/h1-7H,8-9H2,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea?
1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 339.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 8786927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).