3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium

C23H30ClN4S+ — CID 3608911

IUPAC3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCN(Cc1c[nH]c2ccccc12)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN4S/c1-3-27(4-2)13-8-14-28(23(29)26-20-10-7-9-19(24)15-20)17-18-16-25-22-12-6-5-11-21(18)22/h5-7,9-12,15-16,25H,3-4,8,13-14,17H2,1-2H3,(H,26,29)/p+1
InChIKeySJXHWGNFSIOXSG-UHFFFAOYSA-O
MW430.04 g/mol
LogP4.34
Rot. Bonds9

About 3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium

3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium (PubChem CID 3608911) has the molecular formula C23H30ClN4S+ and a molecular weight of 430.04 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium
PubChem CID3608911
Molecular FormulaC23H30ClN4S+
Molecular Weight430.04 g/mol
Exact Mass429.19
IUPAC Name3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCN(Cc1c[nH]c2ccccc12)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN4S/c1-3-27(4-2)13-8-14-28(23(29)26-20-10-7-9-19(24)15-20)17-18-16-25-22-12-6-5-11-21(18)22/h5-7,9-12,15-16,25H,3-4,8,13-14,17H2,1-2H3,(H,26,29)/p+1
InChIKeySJXHWGNFSIOXSG-UHFFFAOYSA-O
XLogP4.34
TPSA35.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.04
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium
CID 5049329
1-[3-(diethylamino)propyl]-1-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 3608698
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
N-(3-chlorophenyl)-4-(1H-indol-3-yl)butanamide
CID 7900117
3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4156509
N-(3-chlorophenyl)carbamodithioate;triethylazanium
CID 10979641
3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium
CID 4207895
3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157728
2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate
CID 58171229
3-(3-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]thiourea
CID 3177259
N-(3-chlorophenyl)-4-(1H-indol-3-ylmethyl)piperazine-1-carboxamide
CID 110397486
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3478324

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium?
The IUPAC name of 3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium (CID 3608911) is 3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium.
What is the SMILES notation for 3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium?
The canonical SMILES for 3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium is CC[NH+](CC)CCCN(Cc1c[nH]c2ccccc12)C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium?
The InChIKey is SJXHWGNFSIOXSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29ClN4S/c1-3-27(4-2)13-8-14-28(23(29)26-20-10-7-9-19(24)15-20)17-18-16-25-22-12-6-5-11-21(18)22/h5-7,9-12,15-16,25H,3-4,8,13-14,17H2,1-2H3,(H,26,29)/p+1.
What are the key properties of 3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium?
3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium has a molecular weight of 430.04 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)carbamothioyl-(1H-indol-3-ylmethyl)amino]propyl-diethylazanium is sourced from PubChem (CID 3608911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).