methyl 4-carbamothioylbenzoate

C9H9NO2S — CID 11401319

IUPACmethyl 4-carbamothioylbenzoate
SMILESCOC(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C9H9NO2S/c1-12-9(11)7-4-2-6(3-5-7)8(10)13/h2-5H,1H3,(H2,10,13)
InChIKeyFWQVHCUKDCCJSJ-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.11
Rot. Bonds2

About methyl 4-carbamothioylbenzoate

methyl 4-carbamothioylbenzoate (PubChem CID 11401319) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is methyl 4-carbamothioylbenzoate.

Molecular Properties

Compound Namemethyl 4-carbamothioylbenzoate
PubChem CID11401319
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Namemethyl 4-carbamothioylbenzoate
SMILESCOC(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C9H9NO2S/c1-12-9(11)7-4-2-6(3-5-7)8(10)13/h2-5H,1H3,(H2,10,13)
InChIKeyFWQVHCUKDCCJSJ-UHFFFAOYSA-N
XLogP1.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-methylbenzoate
CID 7455
Methyl 4-(aminomethyl)benzoate
CID 571728
Methyl 4-(hydrazinecarbonyl)benzoate
CID 596004
4-Carbamothioylbenzoic acid
CID 16772501
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
tert-Butyl 4-(aminomethyl)benzoate
CID 14514888
Methyl 4-ethenylbenzoate
CID 583124
Ethyl 4-(aminomethyl)benzoate
CID 436161
Methyl 4-(1-piperidinylcarbonothioyl)benzoate
CID 974544
Ethyl 4-(pyrrolidine-1-carbothioyl)benzoate
CID 2801573
Methyl 3-(aminomethyl)benzoate
CID 2794826
methyl 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71462348

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamothioylbenzoate?
The IUPAC name of methyl 4-carbamothioylbenzoate (CID 11401319) is methyl 4-carbamothioylbenzoate.
What is the SMILES notation for methyl 4-carbamothioylbenzoate?
The canonical SMILES for methyl 4-carbamothioylbenzoate is COC(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of methyl 4-carbamothioylbenzoate?
The InChIKey is FWQVHCUKDCCJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-12-9(11)7-4-2-6(3-5-7)8(10)13/h2-5H,1H3,(H2,10,13).
What are the key properties of methyl 4-carbamothioylbenzoate?
methyl 4-carbamothioylbenzoate has a molecular weight of 195.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamothioylbenzoate is sourced from PubChem (CID 11401319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).