3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea

C12H19N3OS — CID 116508775

IUPAC3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea
SMILESCCOCCCNC(=S)N(C)c1cccnc1
InChIInChI=1S/C12H19N3OS/c1-3-16-9-5-8-14-12(17)15(2)11-6-4-7-13-10-11/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,17)
InChIKeyKFFDSLRLGSXJDN-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.82
Rot. Bonds6

About 3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea

3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea (PubChem CID 116508775) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea
PubChem CID116508775
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea
SMILESCCOCCCNC(=S)N(C)c1cccnc1
InChIInChI=1S/C12H19N3OS/c1-3-16-9-5-8-14-12(17)15(2)11-6-4-7-13-10-11/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,17)
InChIKeyKFFDSLRLGSXJDN-UHFFFAOYSA-N
XLogP1.82
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea
CID 115701705
3-butyl-1-methyl-1-phenylthiourea
CID 23446602
N-(3-ethoxypropyl)-N'-methyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62560243
1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea
CID 51558605
1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea
CID 116509693
2-[2-[[methyl(pyridin-3-yl)carbamoyl]amino]ethoxy]acetic acid
CID 79464321
N-(3-ethoxypropyl)-5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carboxamide
CID 53001838
3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456213
1-(3-ethoxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559977
3-(3-ethoxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3177069
1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea
CID 113218506
[2-[methyl(pyridin-3-yl)amino]-2-oxoethyl]carbamic acid
CID 174507293

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea?
The IUPAC name of 3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea (CID 116508775) is 3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea.
What is the SMILES notation for 3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea?
The canonical SMILES for 3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea is CCOCCCNC(=S)N(C)c1cccnc1.
What is the InChIKey of 3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea?
The InChIKey is KFFDSLRLGSXJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-3-16-9-5-8-14-12(17)15(2)11-6-4-7-13-10-11/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,17).
What are the key properties of 3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea?
3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea has a molecular weight of 253.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea is sourced from PubChem (CID 116508775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).