dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium

C21H31N4S+ — CID 3683110

IUPACdimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium
SMILESCC(C)c1ccc(NC(=S)N(CC[NH+](C)C)C(C)c2cccnc2)cc1
InChIInChI=1S/C21H30N4S/c1-16(2)18-8-10-20(11-9-18)23-21(26)25(14-13-24(4)5)17(3)19-7-6-12-22-15-19/h6-12,15-17H,13-14H2,1-5H3,(H,23,26)/p+1
InChIKeyIDZIWQDDENBGDY-UHFFFAOYSA-O
MW371.57 g/mol
LogP3.11
Rot. Bonds7

About dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium

dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium (PubChem CID 3683110) has the molecular formula C21H31N4S+ and a molecular weight of 371.57 g/mol. Its IUPAC name is dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium
PubChem CID3683110
Molecular FormulaC21H31N4S+
Molecular Weight371.57 g/mol
Exact Mass371.23
IUPAC Namedimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium
SMILESCC(C)c1ccc(NC(=S)N(CC[NH+](C)C)C(C)c2cccnc2)cc1
InChIInChI=1S/C21H30N4S/c1-16(2)18-8-10-20(11-9-18)23-21(26)25(14-13-24(4)5)17(3)19-7-6-12-22-15-19/h6-12,15-17H,13-14H2,1-5H3,(H,23,26)/p+1
InChIKeyIDZIWQDDENBGDY-UHFFFAOYSA-O
XLogP3.11
TPSA32.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
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

2-[(2,6-diethylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl-dimethylazanium
CID 3387576
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
3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
CID 19652992
1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea
CID 27520670
2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
CID 4217707
1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213
1-amino-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)thiourea
CID 134118658
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130
[4-[1-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]phenyl]urea
CID 81392080
1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7965693
1-hydroxy-3-phenyl-1-(5-phenyl-5-pyridin-3-ylpentyl)thiourea
CID 22444308

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium (CID 3683110) is dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium is CC(C)c1ccc(NC(=S)N(CC[NH+](C)C)C(C)c2cccnc2)cc1.
What is the InChIKey of dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium?
The InChIKey is IDZIWQDDENBGDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N4S/c1-16(2)18-8-10-20(11-9-18)23-21(26)25(14-13-24(4)5)17(3)19-7-6-12-22-15-19/h6-12,15-17H,13-14H2,1-5H3,(H,23,26)/p+1.
What are the key properties of dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium?
dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium has a molecular weight of 371.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium is sourced from PubChem (CID 3683110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).