2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide

C15H23N2O3S+ — CID 7332467

IUPAC2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide
SMILESCOc1ccc(C(=S)NCC[NH+]2CCOCC2)c(OC)c1
InChIInChI=1S/C15H22N2O3S/c1-18-12-3-4-13(14(11-12)19-2)15(21)16-5-6-17-7-9-20-10-8-17/h3-4,11H,5-10H2,1-2H3,(H,16,21)/p+1
InChIKeyULBLGNYDLSTFLJ-UHFFFAOYSA-O
MW311.43 g/mol
LogP-0.12
Rot. Bonds6

About 2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide

2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide (PubChem CID 7332467) has the molecular formula C15H23N2O3S+ and a molecular weight of 311.43 g/mol. Its IUPAC name is 2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide
PubChem CID7332467
Molecular FormulaC15H23N2O3S+
Molecular Weight311.43 g/mol
Exact Mass311.14
IUPAC Name2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide
SMILESCOc1ccc(C(=S)NCC[NH+]2CCOCC2)c(OC)c1
InChIInChI=1S/C15H22N2O3S/c1-18-12-3-4-13(14(11-12)19-2)15(21)16-5-6-17-7-9-20-10-8-17/h3-4,11H,5-10H2,1-2H3,(H,16,21)/p+1
InChIKeyULBLGNYDLSTFLJ-UHFFFAOYSA-O
XLogP-0.12
TPSA44.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8002045
1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689874
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351420
N-(2,4-dimethoxyphenyl)-3-morpholin-4-ium-4-ylpropanamide
CID 4742368
N'-(3-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 7160825
2-[(4-methoxybenzoyl)amino]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7155155
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802
2-(2,4-dimethoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 9481630
4-methoxy-N-[2-(2-morpholin-4-ium-4-ylethylsulfamoyl)ethyl]benzamide
CID 7618207
4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2299379
2-(4-methylphenoxy)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 4694933
1-(6-methoxynaphthalen-2-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride
CID 2748202

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide?
The IUPAC name of 2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide (CID 7332467) is 2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide.
What is the SMILES notation for 2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide?
The canonical SMILES for 2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide is COc1ccc(C(=S)NCC[NH+]2CCOCC2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide?
The InChIKey is ULBLGNYDLSTFLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N2O3S/c1-18-12-3-4-13(14(11-12)19-2)15(21)16-5-6-17-7-9-20-10-8-17/h3-4,11H,5-10H2,1-2H3,(H,16,21)/p+1.
What are the key properties of 2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide?
2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide has a molecular weight of 311.43 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide is sourced from PubChem (CID 7332467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).