methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate

C19H22N2O2S2 — CID 135550824

IUPACmethyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate
SMILESCOc1ccc(CSC(C)C(=O)N/C(=N/c2ccccc2)SC)cc1
InChIInChI=1S/C19H22N2O2S2/c1-14(25-13-15-9-11-17(23-2)12-10-15)18(22)21-19(24-3)20-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,20,21,22)
InChIKeyQUGMGUUGQHAFGB-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.48
Rot. Bonds6

About methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate

methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate (PubChem CID 135550824) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate
PubChem CID135550824
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Namemethyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate
SMILESCOc1ccc(CSC(C)C(=O)N/C(=N/c2ccccc2)SC)cc1
InChIInChI=1S/C19H22N2O2S2/c1-14(25-13-15-9-11-17(23-2)12-10-15)18(22)21-19(24-3)20-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,20,21,22)
InChIKeyQUGMGUUGQHAFGB-UHFFFAOYSA-N
XLogP4.48
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94015865
2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4885088
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate
CID 122634776
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 40753519
(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 122372451
(2R)-2-[(3-methoxyphenyl)methylsulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 95277975
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 51087014
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate?
The IUPAC name of methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate (CID 135550824) is methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate.
What is the SMILES notation for methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate?
The canonical SMILES for methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate is COc1ccc(CSC(C)C(=O)N/C(=N/c2ccccc2)SC)cc1.
What is the InChIKey of methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate?
The InChIKey is QUGMGUUGQHAFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-14(25-13-15-9-11-17(23-2)12-10-15)18(22)21-19(24-3)20-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,20,21,22).
What are the key properties of methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate?
methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate has a molecular weight of 374.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate is sourced from PubChem (CID 135550824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).