methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate

C13H18N2O2S2 — CID 71677724

IUPACmethyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate
SMILESCOC(=O)CCSC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C13H18N2O2S2/c1-15(2)11-6-4-10(5-7-11)14-13(18)19-9-8-12(16)17-3/h4-7H,8-9H2,1-3H3,(H,14,18)
InChIKeyMXOCZXUXXVEUMB-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.75
Rot. Bonds5

About methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate

methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate (PubChem CID 71677724) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate
PubChem CID71677724
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Namemethyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate
SMILESCOC(=O)CCSC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C13H18N2O2S2/c1-15(2)11-6-4-10(5-7-11)14-13(18)19-9-8-12(16)17-3/h4-7H,8-9H2,1-3H3,(H,14,18)
InChIKeyMXOCZXUXXVEUMB-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid
CID 10732854
methyl 4-[4-(dimethylamino)anilino]butanoate
CID 43617051
ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate
CID 10891292
N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide
CID 823780
4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid
CID 10492221
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7762079
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 55315696
2-(dimethylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 18870888
N-[4-(dimethylamino)phenyl]-3-(4-methoxyphenoxy)propanamide
CID 110678384
N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
CID 19188429
1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 23366297

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate (CID 71677724) is methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate is COC(=O)CCSC(=S)Nc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate?
The InChIKey is MXOCZXUXXVEUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-15(2)11-6-4-10(5-7-11)14-13(18)19-9-8-12(16)17-3/h4-7H,8-9H2,1-3H3,(H,14,18).
What are the key properties of methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate?
methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate has a molecular weight of 298.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate is sourced from PubChem (CID 71677724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).