3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium

C17H23BrN3S2+ — CID 9236691

IUPAC3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(Cc1cccs1)C(=S)Nc1cccc(Br)c1
InChIInChI=1S/C17H22BrN3S2/c1-20(2)9-5-10-21(13-16-8-4-11-23-16)17(22)19-15-7-3-6-14(18)12-15/h3-4,6-8,11-12H,5,9-10,13H2,1-2H3,(H,19,22)/p+1
InChIKeyHMWHZFGHVBROAF-UHFFFAOYSA-O
MW413.43 g/mol
LogP3.24
Rot. Bonds7

About 3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium

3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium (PubChem CID 9236691) has the molecular formula C17H23BrN3S2+ and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
PubChem CID9236691
Molecular FormulaC17H23BrN3S2+
Molecular Weight413.43 g/mol
Exact Mass412.05
IUPAC Name3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(Cc1cccs1)C(=S)Nc1cccc(Br)c1
InChIInChI=1S/C17H22BrN3S2/c1-20(2)9-5-10-21(13-16-8-4-11-23-16)17(22)19-15-7-3-6-14(18)12-15/h3-4,6-8,11-12H,5,9-10,13H2,1-2H3,(H,19,22)/p+1
InChIKeyHMWHZFGHVBROAF-UHFFFAOYSA-O
XLogP3.24
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.24
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

dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
CID 7943664
3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 8676254
3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 7775127
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium
CID 4600985
1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504242
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
CID 8628523
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2157787
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium (CID 9236691) is 3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(Cc1cccs1)C(=S)Nc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
The InChIKey is HMWHZFGHVBROAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22BrN3S2/c1-20(2)9-5-10-21(13-16-8-4-11-23-16)17(22)19-15-7-3-6-14(18)12-15/h3-4,6-8,11-12H,5,9-10,13H2,1-2H3,(H,19,22)/p+1.
What are the key properties of 3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium has a molecular weight of 413.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 9236691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).