4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide

C22H25N3S — CID 140998243

IUPAC4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide
SMILESCc1ccc(C(=S)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3c2)cc1
InChIInChI=1S/C22H25N3S/c1-15-3-5-17(6-4-15)22(26)24-18-7-8-21-19(13-18)20(14-23-21)16-9-11-25(2)12-10-16/h3-8,13-14,16,23H,9-12H2,1-2H3,(H,24,26)
InChIKeyDCLFBFGWFFCPPG-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.07
Rot. Bonds3

About 4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide

4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide (PubChem CID 140998243) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide
PubChem CID140998243
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide
SMILESCc1ccc(C(=S)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3c2)cc1
InChIInChI=1S/C22H25N3S/c1-15-3-5-17(6-4-15)22(26)24-18-7-8-21-19(13-18)20(14-23-21)16-9-11-25(2)12-10-16/h3-8,13-14,16,23H,9-12H2,1-2H3,(H,24,26)
InChIKeyDCLFBFGWFFCPPG-UHFFFAOYSA-N
XLogP5.07
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611201
but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide
CID 70104762
2-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611451
3-(1-methylpiperidin-4-yl)-1H-indole-5-carboxamide
CID 19987271
(4-methoxyphenyl) N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]carbamate
CID 22611431
5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole
CID 15745344
N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide
CID 142782455
3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;dihydrochloride
CID 22611495
(E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611180
4-fluoro-N-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 54306354
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
4-fluoro-N-[3-[1-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
CID 24882268

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide?
The IUPAC name of 4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide (CID 140998243) is 4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide?
The canonical SMILES for 4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide is Cc1ccc(C(=S)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3c2)cc1.
What is the InChIKey of 4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide?
The InChIKey is DCLFBFGWFFCPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S/c1-15-3-5-17(6-4-15)22(26)24-18-7-8-21-19(13-18)20(14-23-21)16-9-11-25(2)12-10-16/h3-8,13-14,16,23H,9-12H2,1-2H3,(H,24,26).
What are the key properties of 4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide?
4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide has a molecular weight of 363.53 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide is sourced from PubChem (CID 140998243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).