diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium

C21H30N3OS+ — CID 8560121

IUPACdiethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C21H29N3OS/c1-4-24(5-2)16-19-9-7-6-8-18(19)15-23-21(26)22-14-17-10-12-20(25-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3,(H2,22,23,26)/p+1
InChIKeyJXTXACJCSGNLDC-UHFFFAOYSA-O
MW372.56 g/mol
LogP2.28
Rot. Bonds9

About diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium

diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium (PubChem CID 8560121) has the molecular formula C21H30N3OS+ and a molecular weight of 372.56 g/mol. Its IUPAC name is diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium
PubChem CID8560121
Molecular FormulaC21H30N3OS+
Molecular Weight372.56 g/mol
Exact Mass372.21
IUPAC Namediethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C21H29N3OS/c1-4-24(5-2)16-19-9-7-6-8-18(19)15-23-21(26)22-14-17-10-12-20(25-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3,(H2,22,23,26)/p+1
InChIKeyJXTXACJCSGNLDC-UHFFFAOYSA-O
XLogP2.28
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium with MolForge

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
[2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium
CID 8560048
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556
1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
CID 3452580
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 74227845
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]acetamide
CID 46762020
1-(2-tert-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8627741
2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8743080
1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8678641
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091

Frequently Asked Questions

What is the IUPAC name of diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium (CID 8560121) is diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1ccccc1CNC(=S)NCc1ccc(OC)cc1.
What is the InChIKey of diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium?
The InChIKey is JXTXACJCSGNLDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3OS/c1-4-24(5-2)16-19-9-7-6-8-18(19)15-23-21(26)22-14-17-10-12-20(25-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3,(H2,22,23,26)/p+1.
What are the key properties of diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium?
diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium has a molecular weight of 372.56 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 8560121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).