N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide

C14H12Cl2N4S — CID 170427070

IUPACN-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide
SMILESCC(=S)NCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1
InChIInChI=1S/C14H12Cl2N4S/c1-7(21)17-6-11-12(8-4-18-19-5-8)9-2-3-10(15)13(16)14(9)20-11/h2-5,20H,6H2,1H3,(H,17,21)(H,18,19)
InChIKeyPDDDVVCMCSAWOW-UHFFFAOYSA-N
MW339.25 g/mol
LogP4.30
Rot. Bonds3

About N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide

N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide (PubChem CID 170427070) has the molecular formula C14H12Cl2N4S and a molecular weight of 339.25 g/mol. Its IUPAC name is N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide
PubChem CID170427070
Molecular FormulaC14H12Cl2N4S
Molecular Weight339.25 g/mol
Exact Mass338.02
IUPAC NameN-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide
SMILESCC(=S)NCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1
InChIInChI=1S/C14H12Cl2N4S/c1-7(21)17-6-11-12(8-4-18-19-5-8)9-2-3-10(15)13(16)14(9)20-11/h2-5,20H,6H2,1H3,(H,17,21)(H,18,19)
InChIKeyPDDDVVCMCSAWOW-UHFFFAOYSA-N
XLogP4.30
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide with MolForge

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Related Compounds

8-Chloro-1,4,5,10-tetrahydropyrazolo[5,4-a]carbazole
CID 135453861
US20230391786, Example 170
CID 170426687
US20230391786, Example 123
CID 170426818
US20230391786, Example 122
CID 170427066
US20230391786, Example 208
CID 170427473
US20230391786, Example 188
CID 170427672
US20230391786, Example 20
CID 170426488
US20230391786, Example 12
CID 170426549
US20230391786, Example 205
CID 170426614
US20230391786, Example 119
CID 170426620
US20230391786, Example 121
CID 170426705
US20230391786, Example 5
CID 170426740

Frequently Asked Questions

What is the IUPAC name of N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide?
The IUPAC name of N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide (CID 170427070) is N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide is CC(=S)NCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1.
What is the InChIKey of N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide?
The InChIKey is PDDDVVCMCSAWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4S/c1-7(21)17-6-11-12(8-4-18-19-5-8)9-2-3-10(15)13(16)14(9)20-11/h2-5,20H,6H2,1H3,(H,17,21)(H,18,19).
What are the key properties of N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide?
N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide has a molecular weight of 339.25 g/mol, XLogP of 4.30, 3 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-2-yl]methyl]ethanethioamide is sourced from PubChem (CID 170427070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).