2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride

C14H20ClNO4S2 — CID 44660329

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride
SMILESCOc1ccc(CCN(C)C(=S)SCC(=O)O)cc1OC.Cl
InChIInChI=1S/C14H19NO4S2.ClH/c1-15(14(20)21-9-13(16)17)7-6-10-4-5-11(18-2)12(8-10)19-3;/h4-5,8H,6-7,9H2,1-3H3,(H,16,17);1H
InChIKeyQQWJAZSXGUMGSY-UHFFFAOYSA-N
MW365.90 g/mol
LogP2.70
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride

2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride (PubChem CID 44660329) has the molecular formula C14H20ClNO4S2 and a molecular weight of 365.90 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride
PubChem CID44660329
Molecular FormulaC14H20ClNO4S2
Molecular Weight365.90 g/mol
Exact Mass365.05
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride
SMILESCOc1ccc(CCN(C)C(=S)SCC(=O)O)cc1OC.Cl
InChIInChI=1S/C14H19NO4S2.ClH/c1-15(14(20)21-9-13(16)17)7-6-10-4-5-11(18-2)12(8-10)19-3;/h4-5,8H,6-7,9H2,1-3H3,(H,16,17);1H
InChIKeyQQWJAZSXGUMGSY-UHFFFAOYSA-N
XLogP2.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 658810
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate
CID 9054223
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-phenylphenyl)urea
CID 171678550
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287977
2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 47020637
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide
CID 26739400
2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid
CID 88769890
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 3607741

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride (CID 44660329) is 2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride is COc1ccc(CCN(C)C(=S)SCC(=O)O)cc1OC.Cl.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride?
The InChIKey is QQWJAZSXGUMGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2.ClH/c1-15(14(20)21-9-13(16)17)7-6-10-4-5-11(18-2)12(8-10)19-3;/h4-5,8H,6-7,9H2,1-3H3,(H,16,17);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride?
2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride has a molecular weight of 365.90 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride is sourced from PubChem (CID 44660329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).