5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide

C20H15ClN2OS2 — CID 3001674

IUPAC5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide
SMILESS=C(NCc1ccco1)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
InChIInChI=1S/C20H15ClN2OS2/c21-13-8-9-17-16(11-13)19(26-15-6-2-1-3-7-15)18(23-17)20(25)22-12-14-5-4-10-24-14/h1-11,23H,12H2,(H,22,25)
InChIKeyFQEMFUTWQYTZIL-UHFFFAOYSA-N
MW398.94 g/mol
LogP6.03
Rot. Bonds5

About 5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide

5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide (PubChem CID 3001674) has the molecular formula C20H15ClN2OS2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide.

Molecular Properties

Compound Name5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide
PubChem CID3001674
Molecular FormulaC20H15ClN2OS2
Molecular Weight398.94 g/mol
Exact Mass398.03
IUPAC Name5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide
SMILESS=C(NCc1ccco1)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
InChIInChI=1S/C20H15ClN2OS2/c21-13-8-9-17-16(11-13)19(26-15-6-2-1-3-7-15)18(23-17)20(25)22-12-14-5-4-10-24-14/h1-11,23H,12H2,(H,22,25)
InChIKeyFQEMFUTWQYTZIL-UHFFFAOYSA-N
XLogP6.03
TPSA40.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 56.03
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 5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide?
The IUPAC name of 5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide (CID 3001674) is 5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide.
What is the SMILES notation for 5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide?
The canonical SMILES for 5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide is S=C(NCc1ccco1)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1.
What is the InChIKey of 5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide?
The InChIKey is FQEMFUTWQYTZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2OS2/c21-13-8-9-17-16(11-13)19(26-15-6-2-1-3-7-15)18(23-17)20(25)22-12-14-5-4-10-24-14/h1-11,23H,12H2,(H,22,25).
What are the key properties of 5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide?
5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide has a molecular weight of 398.94 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(furan-2-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carbothioamide is sourced from PubChem (CID 3001674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).