3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium

C27H39N4S+ — CID 4207895

IUPAC3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium
SMILESCCn1cc(CN(CCC[NH+](CC)CC)C(=S)Nc2c(C)cccc2C)c2ccccc21
InChIInChI=1S/C27H38N4S/c1-6-29(7-2)17-12-18-31(27(32)28-26-21(4)13-11-14-22(26)5)20-23-19-30(8-3)25-16-10-9-15-24(23)25/h9-11,13-16,19H,6-8,12,17-18,20H2,1-5H3,(H,28,32)/p+1
InChIKeyHHXKPBFUCAYNGJ-UHFFFAOYSA-O
MW451.70 g/mol
LogP4.79
Rot. Bonds10

About 3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium

3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium (PubChem CID 4207895) has the molecular formula C27H39N4S+ and a molecular weight of 451.70 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium
PubChem CID4207895
Molecular FormulaC27H39N4S+
Molecular Weight451.70 g/mol
Exact Mass451.29
IUPAC Name3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium
SMILESCCn1cc(CN(CCC[NH+](CC)CC)C(=S)Nc2c(C)cccc2C)c2ccccc21
InChIInChI=1S/C27H38N4S/c1-6-29(7-2)17-12-18-31(27(32)28-26-21(4)13-11-14-22(26)5)20-23-19-30(8-3)25-16-10-9-15-24(23)25/h9-11,13-16,19H,6-8,12,17-18,20H2,1-5H3,(H,28,32)/p+1
InChIKeyHHXKPBFUCAYNGJ-UHFFFAOYSA-O
XLogP4.79
TPSA24.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 54.79
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

1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 53206865
1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 4523179
3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53204645
3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 53204633
3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium
CID 3608911
1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206895
diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium
CID 5049329
3-(3-ethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 53204635
3-(1-ethylindol-3-yl)-N,N-dimethylpropan-1-amine
CID 158239004
2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium
CID 4600985
1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea
CID 4115012
1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206863

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium?
The IUPAC name of 3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium (CID 4207895) is 3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium.
What is the SMILES notation for 3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium?
The canonical SMILES for 3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium is CCn1cc(CN(CCC[NH+](CC)CC)C(=S)Nc2c(C)cccc2C)c2ccccc21.
What is the InChIKey of 3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium?
The InChIKey is HHXKPBFUCAYNGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H38N4S/c1-6-29(7-2)17-12-18-31(27(32)28-26-21(4)13-11-14-22(26)5)20-23-19-30(8-3)25-16-10-9-15-24(23)25/h9-11,13-16,19H,6-8,12,17-18,20H2,1-5H3,(H,28,32)/p+1.
What are the key properties of 3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium?
3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium has a molecular weight of 451.70 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium is sourced from PubChem (CID 4207895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).