1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea

C12H11ClN2OS — CID 2796408

IUPAC1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1ccccc1Cl
InChIInChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17)
InChIKeyQDQNQQPXAIJIJW-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.42
Rot. Bonds3

About 1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea

1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 2796408) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID2796408
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1ccccc1Cl
InChIInChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17)
InChIKeyQDQNQQPXAIJIJW-UHFFFAOYSA-N
XLogP3.42
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea (CID 2796408) is 1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is QDQNQQPXAIJIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17).
What are the key properties of 1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea?
1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 266.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2796408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).