N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide

C13H10Cl2N4S — CID 170426921

IUPACN-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide
SMILESCC(=S)Nc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H10Cl2N4S/c1-6(20)19-10-2-9(14)12(15)13-11(10)8(5-16-13)7-3-17-18-4-7/h2-5,16H,1H3,(H,17,18)(H,19,20)
InChIKeyTZJDWUYLSKVTDS-UHFFFAOYSA-N
MW325.22 g/mol
LogP4.62
Rot. Bonds2

About N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide

N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide (PubChem CID 170426921) has the molecular formula C13H10Cl2N4S and a molecular weight of 325.22 g/mol. Its IUPAC name is N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide.

Molecular Properties

Compound NameN-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide
PubChem CID170426921
Molecular FormulaC13H10Cl2N4S
Molecular Weight325.22 g/mol
Exact Mass324.00
IUPAC NameN-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide
SMILESCC(=S)Nc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H10Cl2N4S/c1-6(20)19-10-2-9(14)12(15)13-11(10)8(5-16-13)7-3-17-18-4-7/h2-5,16H,1H3,(H,17,18)(H,19,20)
InChIKeyTZJDWUYLSKVTDS-UHFFFAOYSA-N
XLogP4.62
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

US20230391786, Example 170
CID 170426687
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CID 170426818
US20230391786, Example 256
CID 170426856
US20230391786, Example 122
CID 170427066
US20230391786, Example 186
CID 170427139
US20230391786, Example 263
CID 170427235
US20230391786, Example 208
CID 170427473
US20230391786, Example 171
CID 170427560
US20230391786, Example 187
CID 170427620
US20230391786, Example 169
CID 170427659
US20230391786, Example 188
CID 170427672
US20230391786, Example 177
CID 170426522

Frequently Asked Questions

What is the IUPAC name of N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide?
The IUPAC name of N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide (CID 170426921) is N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide.
What is the SMILES notation for N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide?
The canonical SMILES for N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide is CC(=S)Nc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12.
What is the InChIKey of N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide?
The InChIKey is TZJDWUYLSKVTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4S/c1-6(20)19-10-2-9(14)12(15)13-11(10)8(5-16-13)7-3-17-18-4-7/h2-5,16H,1H3,(H,17,18)(H,19,20).
What are the key properties of N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide?
N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide has a molecular weight of 325.22 g/mol, XLogP of 4.62, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]ethanethioamide is sourced from PubChem (CID 170426921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).