ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate

C15H22N2O3S — CID 4668305

IUPACethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
SMILESCCOCCCNC(=S)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H22N2O3S/c1-3-19-11-5-10-16-15(21)17-13-8-6-12(7-9-13)14(18)20-4-2/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,21)
InChIKeyPTEGFXBNADGPOM-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.58
Rot. Bonds8

About ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate

ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate (PubChem CID 4668305) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
PubChem CID4668305
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
SMILESCCOCCCNC(=S)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H22N2O3S/c1-3-19-11-5-10-16-15(21)17-13-8-6-12(7-9-13)14(18)20-4-2/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,21)
InChIKeyPTEGFXBNADGPOM-UHFFFAOYSA-N
XLogP2.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
CID 5079820
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17112872
1-(4-aminophenyl)-3-(3-ethoxypropyl)urea
CID 43469047
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237
ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate
CID 5025785
methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate
CID 3310336
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea
CID 115687471

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate (CID 4668305) is ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate is CCOCCCNC(=S)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate?
The InChIKey is PTEGFXBNADGPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-19-11-5-10-16-15(21)17-13-8-6-12(7-9-13)14(18)20-4-2/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,21).
What are the key properties of ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate?
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate has a molecular weight of 310.42 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate is sourced from PubChem (CID 4668305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).