1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea

C9H17N3O2S — CID 106186223

IUPAC1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea
SMILESCOCCCNC(=S)NC1CNC(=O)C1
InChIInChI=1S/C9H17N3O2S/c1-14-4-2-3-10-9(15)12-7-5-8(13)11-6-7/h7H,2-6H2,1H3,(H,11,13)(H2,10,12,15)
InChIKeyNBVHBMWZBIYLRD-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.62
Rot. Bonds5

About 1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea

1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea (PubChem CID 106186223) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea
PubChem CID106186223
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea
SMILESCOCCCNC(=S)NC1CNC(=O)C1
InChIInChI=1S/C9H17N3O2S/c1-14-4-2-3-10-9(15)12-7-5-8(13)11-6-7/h7H,2-6H2,1H3,(H,11,13)(H2,10,12,15)
InChIKeyNBVHBMWZBIYLRD-UHFFFAOYSA-N
XLogP-0.62
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
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-methoxyethyl)-3-(5-oxopyrrolidin-3-yl)thiourea
CID 106186241
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea
CID 106186247
5-methoxy-2-[(5-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 114156282
1-(3-methoxypropyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)thiourea
CID 115570802
4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]pyrrolidin-2-one
CID 114155915
1-(2-hydroxyethyl)-3-(5-oxopyrrolidin-3-yl)urea
CID 130625812
methyl 4-[[(3R)-5-oxopyrrolidin-3-yl]carbamoyl]benzoate
CID 95984956
1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652674
N-[3-(2-methoxyethoxy)propyl]-6-oxopiperidine-3-carboxamide
CID 112728621
2-chloro-N-(5-oxopyrrolidin-3-yl)acetamide
CID 106186093
N-[2-(3-methoxypropylcarbamothioylamino)ethyl]cyclopropanecarboxamide
CID 113218411

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea (CID 106186223) is 1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea is COCCCNC(=S)NC1CNC(=O)C1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea?
The InChIKey is NBVHBMWZBIYLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-14-4-2-3-10-9(15)12-7-5-8(13)11-6-7/h7H,2-6H2,1H3,(H,11,13)(H2,10,12,15).
What are the key properties of 1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea?
1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea has a molecular weight of 231.32 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea is sourced from PubChem (CID 106186223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).