diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium

C24H33N4OS+ — CID 5049329

IUPACdiethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium
SMILESCC[NH+](CC)CCCN(Cc1c[nH]c2ccccc12)C(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C24H32N4OS/c1-4-27(5-2)15-8-16-28(18-19-17-25-23-10-7-6-9-22(19)23)24(30)26-20-11-13-21(29-3)14-12-20/h6-7,9-14,17,25H,4-5,8,15-16,18H2,1-3H3,(H,26,30)/p+1
InChIKeyCOURPEGVOOISHZ-UHFFFAOYSA-O
MW425.62 g/mol
LogP3.69
Rot. Bonds10

About diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium

diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium (PubChem CID 5049329) has the molecular formula C24H33N4OS+ and a molecular weight of 425.62 g/mol. Its IUPAC name is diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium
PubChem CID5049329
Molecular FormulaC24H33N4OS+
Molecular Weight425.62 g/mol
Exact Mass425.24
IUPAC Namediethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium
SMILESCC[NH+](CC)CCCN(Cc1c[nH]c2ccccc12)C(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C24H32N4OS/c1-4-27(5-2)15-8-16-28(18-19-17-25-23-10-7-6-9-22(19)23)24(30)26-20-11-13-21(29-3)14-12-20/h6-7,9-14,17,25H,4-5,8,15-16,18H2,1-3H3,(H,26,30)/p+1
InChIKeyCOURPEGVOOISHZ-UHFFFAOYSA-O
XLogP3.69
TPSA44.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium
CID 3608911
1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea
CID 53206704
1-[3-(diethylamino)propyl]-1-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 3608698
1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 139942688
methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate
CID 17340945
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
CID 17340919
2-(1H-indol-3-yl)-N-[4-[(4-methoxyphenyl)methylamino]phenyl]acetamide
CID 112982718
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 4695262
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
CID 3869629
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 42700935
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanethioamide
CID 89150467

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium?
The IUPAC name of diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium (CID 5049329) is diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium.
What is the SMILES notation for diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium?
The canonical SMILES for diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium is CC[NH+](CC)CCCN(Cc1c[nH]c2ccccc12)C(=S)Nc1ccc(OC)cc1.
What is the InChIKey of diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium?
The InChIKey is COURPEGVOOISHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N4OS/c1-4-27(5-2)15-8-16-28(18-19-17-25-23-10-7-6-9-22(19)23)24(30)26-20-11-13-21(29-3)14-12-20/h6-7,9-14,17,25H,4-5,8,15-16,18H2,1-3H3,(H,26,30)/p+1.
What are the key properties of diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium?
diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium has a molecular weight of 425.62 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium is sourced from PubChem (CID 5049329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).