dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium

C18H26N3S2+ — CID 7943664

IUPACdimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
SMILESCc1cccc(NC(=S)N(CCC[NH+](C)C)Cc2cccs2)c1
InChIInChI=1S/C18H25N3S2/c1-15-7-4-8-16(13-15)19-18(22)21(11-6-10-20(2)3)14-17-9-5-12-23-17/h4-5,7-9,12-13H,6,10-11,14H2,1-3H3,(H,19,22)/p+1
InChIKeyZFURFFXCNAERTJ-UHFFFAOYSA-O
MW348.56 g/mol
LogP2.79
Rot. Bonds7

About dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium

dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium (PubChem CID 7943664) has the molecular formula C18H26N3S2+ and a molecular weight of 348.56 g/mol. Its IUPAC name is dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
PubChem CID7943664
Molecular FormulaC18H26N3S2+
Molecular Weight348.56 g/mol
Exact Mass348.16
IUPAC Namedimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
SMILESCc1cccc(NC(=S)N(CCC[NH+](C)C)Cc2cccs2)c1
InChIInChI=1S/C18H25N3S2/c1-15-7-4-8-16(13-15)19-18(22)21(11-6-10-20(2)3)14-17-9-5-12-23-17/h4-5,7-9,12-13H,6,10-11,14H2,1-3H3,(H,19,22)/p+1
InChIKeyZFURFFXCNAERTJ-UHFFFAOYSA-O
XLogP2.79
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 52.79
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

3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 9236691
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
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
2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium
CID 4600985
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2157787
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504242
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
3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 24528963
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium (CID 7943664) is dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium is Cc1cccc(NC(=S)N(CCC[NH+](C)C)Cc2cccs2)c1.
What is the InChIKey of dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium?
The InChIKey is ZFURFFXCNAERTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3S2/c1-15-7-4-8-16(13-15)19-18(22)21(11-6-10-20(2)3)14-17-9-5-12-23-17/h4-5,7-9,12-13H,6,10-11,14H2,1-3H3,(H,19,22)/p+1.
What are the key properties of dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium?
dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium has a molecular weight of 348.56 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium is sourced from PubChem (CID 7943664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).