3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide

C14H12FN3O2S3 — CID 87418794

IUPAC3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide
SMILESCc1ccsc1S(=O)(=O)Nc1cccc2c(F)c(C(N)=S)[nH]c12
InChIInChI=1S/C14H12FN3O2S3/c1-7-5-6-22-14(7)23(19,20)18-9-4-2-3-8-10(15)12(13(16)21)17-11(8)9/h2-6,17-18H,1H3,(H2,16,21)
InChIKeyHMFLGVAVPSCDSB-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.11
Rot. Bonds4

About 3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide

3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide (PubChem CID 87418794) has the molecular formula C14H12FN3O2S3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide.

Molecular Properties

Compound Name3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide
PubChem CID87418794
Molecular FormulaC14H12FN3O2S3
Molecular Weight369.47 g/mol
Exact Mass369.01
IUPAC Name3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide
SMILESCc1ccsc1S(=O)(=O)Nc1cccc2c(F)c(C(N)=S)[nH]c12
InChIInChI=1S/C14H12FN3O2S3/c1-7-5-6-22-14(7)23(19,20)18-9-4-2-3-8-10(15)12(13(16)21)17-11(8)9/h2-6,17-18H,1H3,(H2,16,21)
InChIKeyHMFLGVAVPSCDSB-UHFFFAOYSA-N
XLogP3.11
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 67486980
N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide
CID 67486874
3-bromo-N-(3-hydroxy-2-methylphenyl)thiophene-2-sulfonamide
CID 64793855
1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 67487153
3-methyl-N-[2-[5-methyl-5-(morpholin-4-ylmethyl)-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 175264747
3-bromo-N-(2-cyano-3-fluorophenyl)thiophene-2-sulfonamide
CID 61458187
3-bromo-N-(3-bromo-2-hydroxyphenyl)thiophene-2-sulfonamide
CID 81495157
3-chloro-N-(2-sulfamoylphenyl)thiophene-2-sulfonamide
CID 174608242
5-chloro-N-(5,8-dimethyl-9H-carbazol-1-yl)thiophene-2-sulfonamide
CID 58444147
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide
CID 43581042
2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide
CID 107799115
N-(2-carbamothioyl-3-methylphenyl)-3-methylthiophene-2-carboxamide
CID 107805808

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide?
The IUPAC name of 3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide (CID 87418794) is 3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide.
What is the SMILES notation for 3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide?
The canonical SMILES for 3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide is Cc1ccsc1S(=O)(=O)Nc1cccc2c(F)c(C(N)=S)[nH]c12.
What is the InChIKey of 3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide?
The InChIKey is HMFLGVAVPSCDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S3/c1-7-5-6-22-14(7)23(19,20)18-9-4-2-3-8-10(15)12(13(16)21)17-11(8)9/h2-6,17-18H,1H3,(H2,16,21).
What are the key properties of 3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide?
3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide has a molecular weight of 369.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carbothioamide is sourced from PubChem (CID 87418794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).