methyl 3-(propan-2-ylcarbamothioylamino)benzoate

C12H16N2O2S — CID 730719

IUPACmethyl 3-(propan-2-ylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC(C)C)c1
InChIInChI=1S/C12H16N2O2S/c1-8(2)13-12(17)14-10-6-4-5-9(7-10)11(15)16-3/h4-8H,1-3H3,(H2,13,14,17)
InChIKeyDMPXUOPHMLMOKS-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.17
Rot. Bonds3

About methyl 3-(propan-2-ylcarbamothioylamino)benzoate

methyl 3-(propan-2-ylcarbamothioylamino)benzoate (PubChem CID 730719) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 3-(propan-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(propan-2-ylcarbamothioylamino)benzoate
PubChem CID730719
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl 3-(propan-2-ylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC(C)C)c1
InChIInChI=1S/C12H16N2O2S/c1-8(2)13-12(17)14-10-6-4-5-9(7-10)11(15)16-3/h4-8H,1-3H3,(H2,13,14,17)
InChIKeyDMPXUOPHMLMOKS-UHFFFAOYSA-N
XLogP2.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-
CID 893266
Methyl 3-(methylcarbamothioylamino)benzoate
CID 727229
Methyl 3-(propionylamino)benzoate
CID 730634
Methyl {4-[(cyclopropylcarbamothioyl)amino]phenyl}acetate
CID 899609
Methyl 3-{[(2-chloroanilino)carbothioyl]amino}benzoate
CID 2806369
Methyl 3-[(2,2-dimethylpropanoyl)amino]benzoate
CID 2806328
Methyl 3-thioureidobenzoate
CID 726316
Methyl 4-{[(4-methylpiperazinyl)thioxomethyl]amino}benzoate
CID 726377
Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate
CID 726423
Methyl 2-(acetylcarbamothioylamino)benzoate
CID 833655
3-({[(Phenylmethyl)amino]carbothioyl}amino)benzoic acid
CID 855802
Methyl 4-(diethylcarbamothioylamino)benzoate
CID 859023

Frequently Asked Questions

What is the IUPAC name of methyl 3-(propan-2-ylcarbamothioylamino)benzoate?
The IUPAC name of methyl 3-(propan-2-ylcarbamothioylamino)benzoate (CID 730719) is methyl 3-(propan-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 3-(propan-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 3-(propan-2-ylcarbamothioylamino)benzoate is COC(=O)c1cccc(NC(=S)NC(C)C)c1.
What is the InChIKey of methyl 3-(propan-2-ylcarbamothioylamino)benzoate?
The InChIKey is DMPXUOPHMLMOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(2)13-12(17)14-10-6-4-5-9(7-10)11(15)16-3/h4-8H,1-3H3,(H2,13,14,17).
What are the key properties of methyl 3-(propan-2-ylcarbamothioylamino)benzoate?
methyl 3-(propan-2-ylcarbamothioylamino)benzoate has a molecular weight of 252.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propan-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 730719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).