1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea

C16H32N2OS — CID 116509453

IUPAC1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea
SMILESCCOCCCNC(=S)NCC1(CC(C)C)CCCC1
InChIInChI=1S/C16H32N2OS/c1-4-19-11-7-10-17-15(20)18-13-16(12-14(2)3)8-5-6-9-16/h14H,4-13H2,1-3H3,(H2,17,18,20)
InChIKeyTXMCQOSVAKOEKR-UHFFFAOYSA-N
MW300.51 g/mol
LogP3.48
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea

1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea (PubChem CID 116509453) has the molecular formula C16H32N2OS and a molecular weight of 300.51 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea
PubChem CID116509453
Molecular FormulaC16H32N2OS
Molecular Weight300.51 g/mol
Exact Mass300.22
IUPAC Name1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea
SMILESCCOCCCNC(=S)NCC1(CC(C)C)CCCC1
InChIInChI=1S/C16H32N2OS/c1-4-19-11-7-10-17-15(20)18-13-16(12-14(2)3)8-5-6-9-16/h14H,4-13H2,1-3H3,(H2,17,18,20)
InChIKeyTXMCQOSVAKOEKR-UHFFFAOYSA-N
XLogP3.48
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 53.48
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-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
CID 115693766
1-cyclopropyl-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea
CID 115687367
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-(2-cyclobutylethyl)-3-(3-ethoxypropyl)thiourea
CID 115687449
1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
CID 115667333
1-(3-ethoxypropyl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)thiourea
CID 115587709
1-(3-ethoxypropyl)-3-pentan-2-ylthiourea
CID 115570086
1-(3-ethoxypropyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469390
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731
1-(3-ethoxypropyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 113221814
2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate
CID 116509852

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea (CID 116509453) is 1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea is CCOCCCNC(=S)NCC1(CC(C)C)CCCC1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea?
The InChIKey is TXMCQOSVAKOEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2OS/c1-4-19-11-7-10-17-15(20)18-13-16(12-14(2)3)8-5-6-9-16/h14H,4-13H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea?
1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea has a molecular weight of 300.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 116509453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).