S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate

C13H10ClNO2S — CID 5099638

IUPACS-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate
SMILESO=C(NC=Cc1ccco1)Sc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2S/c14-10-3-5-12(6-4-10)18-13(16)15-8-7-11-2-1-9-17-11/h1-9H,(H,15,16)
InChIKeySWADAGJPXPWWRT-UHFFFAOYSA-N
MW279.75 g/mol
LogP4.41
Rot. Bonds3

About S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate

S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate (PubChem CID 5099638) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate
PubChem CID5099638
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC NameS-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate
SMILESO=C(NC=Cc1ccco1)Sc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2S/c14-10-3-5-12(6-4-10)18-13(16)15-8-7-11-2-1-9-17-11/h1-9H,(H,15,16)
InChIKeySWADAGJPXPWWRT-UHFFFAOYSA-N
XLogP4.41
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate?
The IUPAC name of S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate (CID 5099638) is S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate.
What is the SMILES notation for S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate?
The canonical SMILES for S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate is O=C(NC=Cc1ccco1)Sc1ccc(Cl)cc1.
What is the InChIKey of S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate?
The InChIKey is SWADAGJPXPWWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-10-3-5-12(6-4-10)18-13(16)15-8-7-11-2-1-9-17-11/h1-9H,(H,15,16).
What are the key properties of S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate?
S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate has a molecular weight of 279.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) N-[2-(furan-2-yl)ethenyl]carbamothioate is sourced from PubChem (CID 5099638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).