1-(3-ethoxypropyl)-3-pentan-2-ylthiourea

C11H24N2OS — CID 115570086

IUPAC1-(3-ethoxypropyl)-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)NCCCOCC
InChIInChI=1S/C11H24N2OS/c1-4-7-10(3)13-11(15)12-8-6-9-14-5-2/h10H,4-9H2,1-3H3,(H2,12,13,15)
InChIKeyIKKDQLIQUQJYMU-UHFFFAOYSA-N
MW232.39 g/mol
LogP2.07
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-pentan-2-ylthiourea

1-(3-ethoxypropyl)-3-pentan-2-ylthiourea (PubChem CID 115570086) has the molecular formula C11H24N2OS and a molecular weight of 232.39 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-pentan-2-ylthiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-pentan-2-ylthiourea
PubChem CID115570086
Molecular FormulaC11H24N2OS
Molecular Weight232.39 g/mol
Exact Mass232.16
IUPAC Name1-(3-ethoxypropyl)-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)NCCCOCC
InChIInChI=1S/C11H24N2OS/c1-4-7-10(3)13-11(15)12-8-6-9-14-5-2/h10H,4-9H2,1-3H3,(H2,12,13,15)
InChIKeyIKKDQLIQUQJYMU-UHFFFAOYSA-N
XLogP2.07
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea
CID 113227846
1-(3-ethoxypropyl)-3-(1-methylsulfinylpropan-2-yl)thiourea
CID 116510199
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-butyl-3-heptan-2-ylthiourea
CID 19650957
1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
CID 40553594
1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
CID 115667333
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731
1-(3-ethoxypropyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 113221814
1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea
CID 115570564
1-(3-ethoxypropyl)-3-(1-phenylpropyl)thiourea
CID 115596881
1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea
CID 116507368
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-pentan-2-ylthiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-pentan-2-ylthiourea (CID 115570086) is 1-(3-ethoxypropyl)-3-pentan-2-ylthiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-pentan-2-ylthiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-pentan-2-ylthiourea is CCCC(C)NC(=S)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-pentan-2-ylthiourea?
The InChIKey is IKKDQLIQUQJYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS/c1-4-7-10(3)13-11(15)12-8-6-9-14-5-2/h10H,4-9H2,1-3H3,(H2,12,13,15).
What are the key properties of 1-(3-ethoxypropyl)-3-pentan-2-ylthiourea?
1-(3-ethoxypropyl)-3-pentan-2-ylthiourea has a molecular weight of 232.39 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-pentan-2-ylthiourea is sourced from PubChem (CID 115570086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).