methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate

C13H18N2O2S — CID 2196845

IUPACmethyl 2-[4-(propylcarbamothioylamino)phenyl]acetate
SMILESCCCNC(=S)Nc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C13H18N2O2S/c1-3-8-14-13(18)15-11-6-4-10(5-7-11)9-12(16)17-2/h4-7H,3,8-9H2,1-2H3,(H2,14,15,18)
InChIKeyLJMKRHPOHBFREL-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.10
Rot. Bonds5

About methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate (PubChem CID 2196845) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(propylcarbamothioylamino)phenyl]acetate
PubChem CID2196845
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-[4-(propylcarbamothioylamino)phenyl]acetate
SMILESCCCNC(=S)Nc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C13H18N2O2S/c1-3-8-14-13(18)15-11-6-4-10(5-7-11)9-12(16)17-2/h4-7H,3,8-9H2,1-2H3,(H2,14,15,18)
InChIKeyLJMKRHPOHBFREL-UHFFFAOYSA-N
XLogP2.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.10
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

Methyl 3-(methylcarbamothioylamino)benzoate
CID 727229
Methyl {4-[(cyclopropylcarbamothioyl)amino]phenyl}acetate
CID 899609
Methyl (4-{[(2-hydroxyethyl)carbamothioyl]amino}phenyl)acetate
CID 1825556
Methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate
CID 2003556
2-[4-(Dimethylcarbamoylamino)phenyl]propanoic acid
CID 139597591
Methyl 4-(diethylcarbamothioylamino)benzoate
CID 859023
Methyl 2-[4-({[4-benzylpiperidyl]thioxomethyl}amino)phenyl]acetate
CID 1298704
Methyl {4-[({[4-(aminosulfonyl)benzyl]amino}carbonothioyl)amino]phenyl}acetate
CID 1825546
Methyl (4-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate
CID 2196017
Methyl [4-({[3-(hydroxymethyl)piperidin-1-yl]carbonothioyl}amino)phenyl]acetate
CID 2945821
Methyl 3-(propan-2-ylcarbamothioylamino)benzoate
CID 730719
Ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3096010

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate (CID 2196845) is methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate is CCCNC(=S)Nc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate?
The InChIKey is LJMKRHPOHBFREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-8-14-13(18)15-11-6-4-10(5-7-11)9-12(16)17-2/h4-7H,3,8-9H2,1-2H3,(H2,14,15,18).
What are the key properties of methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate has a molecular weight of 266.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(propylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 2196845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).