3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium

C21H30N3S+ — CID 8628523

IUPAC3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
SMILESCc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2ccccc2)cc1C
InChIInChI=1S/C21H29N3S/c1-17-11-12-20(15-18(17)2)22-21(25)24(14-8-13-23(3)4)16-19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,22,25)/p+1
InChIKeyQXRULGOJWZHHER-UHFFFAOYSA-O
MW356.56 g/mol
LogP3.04
Rot. Bonds7

About 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium

3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium (PubChem CID 8628523) has the molecular formula C21H30N3S+ and a molecular weight of 356.56 g/mol. Its IUPAC name is 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
PubChem CID8628523
Molecular FormulaC21H30N3S+
Molecular Weight356.56 g/mol
Exact Mass356.22
IUPAC Name3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
SMILESCc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2ccccc2)cc1C
InChIInChI=1S/C21H29N3S/c1-17-11-12-20(15-18(17)2)22-21(25)24(14-8-13-23(3)4)16-19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,22,25)/p+1
InChIKeyQXRULGOJWZHHER-UHFFFAOYSA-O
XLogP3.04
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium 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

1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 8676254
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302
dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
CID 7943664
1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 4523179
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 9236691
1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658703
1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 8684399
3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 7775127
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium (CID 8628523) is 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium is Cc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2ccccc2)cc1C.
What is the InChIKey of 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium?
The InChIKey is QXRULGOJWZHHER-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3S/c1-17-11-12-20(15-18(17)2)22-21(25)24(14-8-13-23(3)4)16-19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,22,25)/p+1.
What are the key properties of 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium?
3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium has a molecular weight of 356.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 8628523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).