ethyl 4-(propylcarbamothioylamino)benzoate

C13H18N2O2S — CID 2168805

IUPACethyl 4-(propylcarbamothioylamino)benzoate
SMILESCCCNC(=S)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H18N2O2S/c1-3-9-14-13(18)15-11-7-5-10(6-8-11)12(16)17-4-2/h5-8H,3-4,9H2,1-2H3,(H2,14,15,18)
InChIKeyKVFRUMXSOBIRTH-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.56
Rot. Bonds5

About ethyl 4-(propylcarbamothioylamino)benzoate

ethyl 4-(propylcarbamothioylamino)benzoate (PubChem CID 2168805) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is ethyl 4-(propylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(propylcarbamothioylamino)benzoate
PubChem CID2168805
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nameethyl 4-(propylcarbamothioylamino)benzoate
SMILESCCCNC(=S)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H18N2O2S/c1-3-9-14-13(18)15-11-7-5-10(6-8-11)12(16)17-4-2/h5-8H,3-4,9H2,1-2H3,(H2,14,15,18)
InChIKeyKVFRUMXSOBIRTH-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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

ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
CID 5079820
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189202
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
CID 2781173

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(propylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(propylcarbamothioylamino)benzoate (CID 2168805) is ethyl 4-(propylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(propylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(propylcarbamothioylamino)benzoate is CCCNC(=S)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(propylcarbamothioylamino)benzoate?
The InChIKey is KVFRUMXSOBIRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-9-14-13(18)15-11-7-5-10(6-8-11)12(16)17-4-2/h5-8H,3-4,9H2,1-2H3,(H2,14,15,18).
What are the key properties of ethyl 4-(propylcarbamothioylamino)benzoate?
ethyl 4-(propylcarbamothioylamino)benzoate has a molecular weight of 266.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(propylcarbamothioylamino)benzoate is sourced from PubChem (CID 2168805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).