diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium

C19H31N4O2S+ — CID 135571795

IUPACdiethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N/NC(=S)NC[C@H]2CCCO2)ccc1O
InChIInChI=1S/C19H30N4O2S/c1-4-23(5-2)13-16-11-15(8-9-18(16)24)14(3)21-22-19(26)20-12-17-7-6-10-25-17/h8-9,11,17,24H,4-7,10,12-13H2,1-3H3,(H2,20,22,26)/p+1/b21-14+/t17-/m1/s1
InChIKeyUQGBSPGOQDBOSN-AQRZYSDFSA-O
MW379.55 g/mol
LogP1.18
Rot. Bonds8

About diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium

diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium (PubChem CID 135571795) has the molecular formula C19H31N4O2S+ and a molecular weight of 379.55 g/mol. Its IUPAC name is diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
PubChem CID135571795
Molecular FormulaC19H31N4O2S+
Molecular Weight379.55 g/mol
Exact Mass379.22
IUPAC Namediethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N/NC(=S)NC[C@H]2CCCO2)ccc1O
InChIInChI=1S/C19H30N4O2S/c1-4-23(5-2)13-16-11-15(8-9-18(16)24)14(3)21-22-19(26)20-12-17-7-6-10-25-17/h8-9,11,17,24H,4-7,10,12-13H2,1-3H3,(H2,20,22,26)/p+1/b21-14+/t17-/m1/s1
InChIKeyUQGBSPGOQDBOSN-AQRZYSDFSA-O
XLogP1.18
TPSA70.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733309
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733302
diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
CID 135776889
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410063
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9257630
1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41294285

Frequently Asked Questions

What is the IUPAC name of diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium (CID 135571795) is diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1cc(/C(C)=N/NC(=S)NC[C@H]2CCCO2)ccc1O.
What is the InChIKey of diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium?
The InChIKey is UQGBSPGOQDBOSN-AQRZYSDFSA-O. The full InChI is InChI=1S/C19H30N4O2S/c1-4-23(5-2)13-16-11-15(8-9-18(16)24)14(3)21-22-19(26)20-12-17-7-6-10-25-17/h8-9,11,17,24H,4-7,10,12-13H2,1-3H3,(H2,20,22,26)/p+1/b21-14+/t17-/m1/s1.
What are the key properties of diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium?
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium has a molecular weight of 379.55 g/mol, XLogP of 1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium is sourced from PubChem (CID 135571795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).