2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium

C22H33N4S+ — CID 3387576

IUPAC2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium
SMILESCCc1cccc(CC)c1NC(=S)N(CC[NH+](C)C)C(C)c1cccnc1
InChIInChI=1S/C22H32N4S/c1-6-18-10-8-11-19(7-2)21(18)24-22(27)26(15-14-25(4)5)17(3)20-12-9-13-23-16-20/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,24,27)/p+1
InChIKeyHATGTUQRMUTHAP-UHFFFAOYSA-O
MW385.60 g/mol
LogP3.11
Rot. Bonds8

About 2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium

2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium (PubChem CID 3387576) has the molecular formula C22H33N4S+ and a molecular weight of 385.60 g/mol. Its IUPAC name is 2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium
PubChem CID3387576
Molecular FormulaC22H33N4S+
Molecular Weight385.60 g/mol
Exact Mass385.24
IUPAC Name2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium
SMILESCCc1cccc(CC)c1NC(=S)N(CC[NH+](C)C)C(C)c1cccnc1
InChIInChI=1S/C22H32N4S/c1-6-18-10-8-11-19(7-2)21(18)24-22(27)26(15-14-25(4)5)17(3)20-12-9-13-23-16-20/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,24,27)/p+1
InChIKeyHATGTUQRMUTHAP-UHFFFAOYSA-O
XLogP3.11
TPSA32.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.11
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-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium
CID 3683110
2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium
CID 3387505
1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 3683113
2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
CID 4217707
1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea
CID 27520670
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5112135
N-methyl-N-(1-pyridin-3-ylethyl)propan-1-amine
CID 143947974
1-ethyl-3-[(2S)-1-(2-fluorophenyl)propan-2-yl]-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95628753
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95239166
2-[propyl(1-pyridin-3-ylethyl)amino]acetic acid
CID 65064646
1-ethylsulfonyl-N-[(1S)-1-pyridin-3-ylethyl]propan-2-amine
CID 113350765

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium (CID 3387576) is 2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium is CCc1cccc(CC)c1NC(=S)N(CC[NH+](C)C)C(C)c1cccnc1.
What is the InChIKey of 2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium?
The InChIKey is HATGTUQRMUTHAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N4S/c1-6-18-10-8-11-19(7-2)21(18)24-22(27)26(15-14-25(4)5)17(3)20-12-9-13-23-16-20/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,24,27)/p+1.
What are the key properties of 2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium?
2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium has a molecular weight of 385.60 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 3387576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).