2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium

C20H29N4S+ — CID 4115208

IUPAC2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
SMILESCc1ccc(C)c(NC(=S)N(CC[NH+](C)C)C(C)c2ccccn2)c1
InChIInChI=1S/C20H28N4S/c1-15-9-10-16(2)19(14-15)22-20(25)24(13-12-23(4)5)17(3)18-8-6-7-11-21-18/h6-11,14,17H,12-13H2,1-5H3,(H,22,25)/p+1
InChIKeyKLWDHPPCMPMJOA-UHFFFAOYSA-O
MW357.55 g/mol
LogP2.60
Rot. Bonds6

About 2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium

2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium (PubChem CID 4115208) has the molecular formula C20H29N4S+ and a molecular weight of 357.55 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
PubChem CID4115208
Molecular FormulaC20H29N4S+
Molecular Weight357.55 g/mol
Exact Mass357.21
IUPAC Name2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
SMILESCc1ccc(C)c(NC(=S)N(CC[NH+](C)C)C(C)c2ccccn2)c1
InChIInChI=1S/C20H28N4S/c1-15-9-10-16(2)19(14-15)22-20(25)24(13-12-23(4)5)17(3)18-8-6-7-11-21-18/h6-11,14,17H,12-13H2,1-5H3,(H,22,25)/p+1
InChIKeyKLWDHPPCMPMJOA-UHFFFAOYSA-O
XLogP2.60
TPSA32.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.60
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 2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium (CID 4115208) is 2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium is Cc1ccc(C)c(NC(=S)N(CC[NH+](C)C)C(C)c2ccccn2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium?
The InChIKey is KLWDHPPCMPMJOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N4S/c1-15-9-10-16(2)19(14-15)22-20(25)24(13-12-23(4)5)17(3)18-8-6-7-11-21-18/h6-11,14,17H,12-13H2,1-5H3,(H,22,25)/p+1.
What are the key properties of 2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium?
2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium has a molecular weight of 357.55 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 4115208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).