2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium

C18H26N3S2+ — CID 4600985

IUPAC2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium
SMILESCc1cccc(C)c1NC(=S)N(CC[NH+](C)C)Cc1cccs1
InChIInChI=1S/C18H25N3S2/c1-14-7-5-8-15(2)17(14)19-18(22)21(11-10-20(3)4)13-16-9-6-12-23-16/h5-9,12H,10-11,13H2,1-4H3,(H,19,22)/p+1
InChIKeyYWMOOGZLZREJIF-UHFFFAOYSA-O
MW348.56 g/mol
LogP2.71
Rot. Bonds6

About 2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium

2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium (PubChem CID 4600985) has the molecular formula C18H26N3S2+ and a molecular weight of 348.56 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium
PubChem CID4600985
Molecular FormulaC18H26N3S2+
Molecular Weight348.56 g/mol
Exact Mass348.16
IUPAC Name2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium
SMILESCc1cccc(C)c1NC(=S)N(CC[NH+](C)C)Cc1cccs1
InChIInChI=1S/C18H25N3S2/c1-14-7-5-8-15(2)17(14)19-18(22)21(11-10-20(3)4)13-16-9-6-12-23-16/h5-9,12H,10-11,13H2,1-4H3,(H,19,22)/p+1
InChIKeyYWMOOGZLZREJIF-UHFFFAOYSA-O
XLogP2.71
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 52.71
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-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 7775127
3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 9236691
3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 8676254
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4094626
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium (CID 4600985) is 2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium is Cc1cccc(C)c1NC(=S)N(CC[NH+](C)C)Cc1cccs1.
What is the InChIKey of 2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium?
The InChIKey is YWMOOGZLZREJIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3S2/c1-14-7-5-8-15(2)17(14)19-18(22)21(11-10-20(3)4)13-16-9-6-12-23-16/h5-9,12H,10-11,13H2,1-4H3,(H,19,22)/p+1.
What are the key properties of 2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium?
2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium has a molecular weight of 348.56 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 4600985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).