3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium

C19H28N3S2+ — CID 7775127

IUPAC3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
SMILESCc1ccc(C)c(NC(=S)N(CCC[NH+](C)C)Cc2cccs2)c1
InChIInChI=1S/C19H27N3S2/c1-15-8-9-16(2)18(13-15)20-19(23)22(11-6-10-21(3)4)14-17-7-5-12-24-17/h5,7-9,12-13H,6,10-11,14H2,1-4H3,(H,20,23)/p+1
InChIKeyFRYDRDFKPMJEJO-UHFFFAOYSA-O
MW362.59 g/mol
LogP3.10
Rot. Bonds7

About 3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium

3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium (PubChem CID 7775127) has the molecular formula C19H28N3S2+ and a molecular weight of 362.59 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
PubChem CID7775127
Molecular FormulaC19H28N3S2+
Molecular Weight362.59 g/mol
Exact Mass362.17
IUPAC Name3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
SMILESCc1ccc(C)c(NC(=S)N(CCC[NH+](C)C)Cc2cccs2)c1
InChIInChI=1S/C19H27N3S2/c1-15-8-9-16(2)18(13-15)20-19(23)22(11-6-10-21(3)4)14-17-7-5-12-24-17/h5,7-9,12-13H,6,10-11,14H2,1-4H3,(H,20,23)/p+1
InChIKeyFRYDRDFKPMJEJO-UHFFFAOYSA-O
XLogP3.10
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium (CID 7775127) is 3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium is Cc1ccc(C)c(NC(=S)N(CCC[NH+](C)C)Cc2cccs2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
The InChIKey is FRYDRDFKPMJEJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3S2/c1-15-8-9-16(2)18(13-15)20-19(23)22(11-6-10-21(3)4)14-17-7-5-12-24-17/h5,7-9,12-13H,6,10-11,14H2,1-4H3,(H,20,23)/p+1.
What are the key properties of 3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium has a molecular weight of 362.59 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7775127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).