1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea

C14H23N3OS — CID 116509693

IUPAC1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea
SMILESCCOCCCNC(=S)NCc1ncccc1CC
InChIInChI=1S/C14H23N3OS/c1-3-12-7-5-8-15-13(12)11-17-14(19)16-9-6-10-18-4-2/h5,7-8H,3-4,6,9-11H2,1-2H3,(H2,16,17,19)
InChIKeyBSSZOGVZRGVHAO-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.03
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea

1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea (PubChem CID 116509693) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea
PubChem CID116509693
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea
SMILESCCOCCCNC(=S)NCc1ncccc1CC
InChIInChI=1S/C14H23N3OS/c1-3-12-7-5-8-15-13(12)11-17-14(19)16-9-6-10-18-4-2/h5,7-8H,3-4,6,9-11H2,1-2H3,(H2,16,17,19)
InChIKeyBSSZOGVZRGVHAO-UHFFFAOYSA-N
XLogP2.03
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
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

1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
1-(3-ethoxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559977
2-hydroxyethyl N-[(3-ethyl-2-pyridinyl)methyl]carbamate
CID 82744779
2-[(3-ethyl-2-pyridinyl)methylamino]ethanol
CID 82738095
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
CID 113224031
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 19324836
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-(3-ethoxypropyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574620
3-amino-N-[(3-ethyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 104742770
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 115579082
3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea
CID 116508775

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea (CID 116509693) is 1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea is CCOCCCNC(=S)NCc1ncccc1CC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea?
The InChIKey is BSSZOGVZRGVHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-3-12-7-5-8-15-13(12)11-17-14(19)16-9-6-10-18-4-2/h5,7-8H,3-4,6,9-11H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea?
1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea has a molecular weight of 281.42 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea is sourced from PubChem (CID 116509693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).