1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea

C13H21N3O2S — CID 115687471

IUPAC1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(OCC)nc1
InChIInChI=1S/C13H21N3O2S/c1-3-17-9-5-8-14-13(19)16-11-6-7-12(15-10-11)18-4-2/h6-7,10H,3-5,8-9H2,1-2H3,(H2,14,16,19)
InChIKeyKWSPGYHEMJHGPX-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.19
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea

1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea (PubChem CID 115687471) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea
PubChem CID115687471
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(OCC)nc1
InChIInChI=1S/C13H21N3O2S/c1-3-17-9-5-8-14-13(19)16-11-6-7-12(15-10-11)18-4-2/h6-7,10H,3-5,8-9H2,1-2H3,(H2,14,16,19)
InChIKeyKWSPGYHEMJHGPX-UHFFFAOYSA-N
XLogP2.19
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.19
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

1-(6-methoxy-3-pyridinyl)-3-propylthiourea
CID 42992989
1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea
CID 100701010
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
1-(3-ethoxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559977
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 115605178
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea
CID 100565275
1-(4-butylphenyl)-3-(2-ethoxyethyl)thiourea
CID 4665147
1-cyclopropyl-3-(6-ethoxy-3-pyridinyl)urea
CID 115687753
N'-(4-ethoxyphenyl)-N-(3-ethoxypropyl)oxamide
CID 2205364

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea (CID 115687471) is 1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea is CCOCCCNC(=S)Nc1ccc(OCC)nc1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea?
The InChIKey is KWSPGYHEMJHGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-17-9-5-8-14-13(19)16-11-6-7-12(15-10-11)18-4-2/h6-7,10H,3-5,8-9H2,1-2H3,(H2,14,16,19).
What are the key properties of 1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea?
1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea has a molecular weight of 283.40 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea is sourced from PubChem (CID 115687471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).