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

C14H16Cl2N4S — CID 170795229

IUPACN-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide
SMILESCC(=S)NCc1[nH]c2c(Cl)c(Cl)ccc2c1C1CNNC1
InChIInChI=1S/C14H16Cl2N4S/c1-7(21)17-6-11-12(8-4-18-19-5-8)9-2-3-10(15)13(16)14(9)20-11/h2-3,8,18-20H,4-6H2,1H3,(H,17,21)
InChIKeyDAHQEIXCGUNXNF-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.10
Rot. Bonds3

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

N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide (PubChem CID 170795229) has the molecular formula C14H16Cl2N4S and a molecular weight of 343.28 g/mol. Its IUPAC name is N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide.

Molecular Properties

Compound NameN-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide
PubChem CID170795229
Molecular FormulaC14H16Cl2N4S
Molecular Weight343.28 g/mol
Exact Mass342.05
IUPAC NameN-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide
SMILESCC(=S)NCc1[nH]c2c(Cl)c(Cl)ccc2c1C1CNNC1
InChIInChI=1S/C14H16Cl2N4S/c1-7(21)17-6-11-12(8-4-18-19-5-8)9-2-3-10(15)13(16)14(9)20-11/h2-3,8,18-20H,4-6H2,1H3,(H,17,21)
InChIKeyDAHQEIXCGUNXNF-UHFFFAOYSA-N
XLogP3.10
TPSA51.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

US20230391786, Example 116
CID 170795225
US20230391786, Example 159
CID 170795240
US20230391786, Example 246
CID 170795263
6,7-Dichloro-1-methyl-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
CID 163227266
2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethanamine hydrochloride
CID 16495291
6,7-Dichloro-1,1-dimethyl-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
CID 172879197
2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethanamine
CID 706128
6,7-Dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 16066088
6,7-dichloro-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 163227307
N-[(6,7-dichloro-2-propyl-1H-indol-3-yl)methyl]-2-methyl-1,3-dihydro-1,2,4-triazole-5-carboxamide
CID 169197114
N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]ethanethioamide
CID 170427070
[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanamine;hydrochloride
CID 170427316

Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide?
The IUPAC name of N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide (CID 170795229) is N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide.
What is the SMILES notation for N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide?
The canonical SMILES for N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide is CC(=S)NCc1[nH]c2c(Cl)c(Cl)ccc2c1C1CNNC1.
What is the InChIKey of N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide?
The InChIKey is DAHQEIXCGUNXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4S/c1-7(21)17-6-11-12(8-4-18-19-5-8)9-2-3-10(15)13(16)14(9)20-11/h2-3,8,18-20H,4-6H2,1H3,(H,17,21).
What are the key properties of N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide?
N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide has a molecular weight of 343.28 g/mol, XLogP of 3.10, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)methyl]ethanethioamide is sourced from PubChem (CID 170795229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).