1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea

C18H15ClN2O2S — CID 2731699

IUPAC1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN2O2S/c19-13-3-7-15(8-4-13)23-16-9-5-14(6-10-16)21-18(24)20-12-17-2-1-11-22-17/h1-11H,12H2,(H2,20,21,24)
InChIKeyZNKMEDRTTCAOSU-UHFFFAOYSA-N
MW358.85 g/mol
LogP5.21
Rot. Bonds5

About 1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea

1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 2731699) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID2731699
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN2O2S/c19-13-3-7-15(8-4-13)23-16-9-5-14(6-10-16)21-18(24)20-12-17-2-1-11-22-17/h1-11H,12H2,(H2,20,21,24)
InChIKeyZNKMEDRTTCAOSU-UHFFFAOYSA-N
XLogP5.21
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.85
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea (CID 2731699) is 1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ZNKMEDRTTCAOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c19-13-3-7-15(8-4-13)23-16-9-5-14(6-10-16)21-18(24)20-12-17-2-1-11-22-17/h1-11H,12H2,(H2,20,21,24).
What are the key properties of 1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea?
1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 358.85 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2731699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).