3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide

C14H12FN3O2S3 — CID 57476215

IUPAC3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide
SMILESCN(c1cccc2c(F)c(C(N)=S)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C14H12FN3O2S3/c1-18(23(19,20)10-6-3-7-22-10)9-5-2-4-8-11(15)13(14(16)21)17-12(8)9/h2-7,17H,1H3,(H2,16,21)
InChIKeyVTXMGWUPAKFHCW-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.83
Rot. Bonds4

About 3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide

3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide (PubChem CID 57476215) has the molecular formula C14H12FN3O2S3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide.

Molecular Properties

Compound Name3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide
PubChem CID57476215
Molecular FormulaC14H12FN3O2S3
Molecular Weight369.47 g/mol
Exact Mass369.01
IUPAC Name3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide
SMILESCN(c1cccc2c(F)c(C(N)=S)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C14H12FN3O2S3/c1-18(23(19,20)10-6-3-7-22-10)9-5-2-4-8-11(15)13(14(16)21)17-12(8)9/h2-7,17H,1H3,(H2,16,21)
InChIKeyVTXMGWUPAKFHCW-UHFFFAOYSA-N
XLogP2.83
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide?
The IUPAC name of 3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide (CID 57476215) is 3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide.
What is the SMILES notation for 3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide?
The canonical SMILES for 3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide is CN(c1cccc2c(F)c(C(N)=S)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of 3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide?
The InChIKey is VTXMGWUPAKFHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S3/c1-18(23(19,20)10-6-3-7-22-10)9-5-2-4-8-11(15)13(14(16)21)17-12(8)9/h2-7,17H,1H3,(H2,16,21).
What are the key properties of 3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide?
3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide has a molecular weight of 369.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbothioamide is sourced from PubChem (CID 57476215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).