methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate

C14H18N2O4S2 — CID 169318291

IUPACmethyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate
SMILESCOC(=O)c1cc(OC(=S)N(C)C)cc(SC(=O)N(C)C)c1
InChIInChI=1S/C14H18N2O4S2/c1-15(2)13(18)22-11-7-9(12(17)19-5)6-10(8-11)20-14(21)16(3)4/h6-8H,1-5H3
InChIKeyRKURCTQRMRZXRQ-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.47
Rot. Bonds3

About methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate

methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate (PubChem CID 169318291) has the molecular formula C14H18N2O4S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate
PubChem CID169318291
Molecular FormulaC14H18N2O4S2
Molecular Weight342.44 g/mol
Exact Mass342.07
IUPAC Namemethyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate
SMILESCOC(=O)c1cc(OC(=S)N(C)C)cc(SC(=O)N(C)C)c1
InChIInChI=1S/C14H18N2O4S2/c1-15(2)13(18)22-11-7-9(12(17)19-5)6-10(8-11)20-14(21)16(3)4/h6-8H,1-5H3
InChIKeyRKURCTQRMRZXRQ-UHFFFAOYSA-N
XLogP2.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid
CID 150227287
methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate
CID 58925292
3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid
CID 87797414
methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl 3-(dimethylcarbamoylsulfanyl)naphthalene-1-carboxylate
CID 22622310
methyl 3-acetylsulfanyl-5-hydroxybenzoate
CID 58846654
methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate
CID 20800578
methyl 3,5-difluorobenzoate
CID 2775360
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456
S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane
CID 158698773
methyl 3,5-bis[tri(propan-2-yl)silyloxy]benzoate
CID 13134332
ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate
CID 142024449

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate?
The IUPAC name of methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate (CID 169318291) is methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate?
The canonical SMILES for methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate is COC(=O)c1cc(OC(=S)N(C)C)cc(SC(=O)N(C)C)c1.
What is the InChIKey of methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate?
The InChIKey is RKURCTQRMRZXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S2/c1-15(2)13(18)22-11-7-9(12(17)19-5)6-10(8-11)20-14(21)16(3)4/h6-8H,1-5H3.
What are the key properties of methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate?
methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate has a molecular weight of 342.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate is sourced from PubChem (CID 169318291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).