1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea

C9H16N2O3S2 — CID 43827739

IUPAC1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O3S2/c1-14-5-2-4-10-9(15)11-8-3-6-16(12,13)7-8/h3H,2,4-7H2,1H3,(H2,10,11,15)
InChIKeyMQMJTFUANQJUIQ-UHFFFAOYSA-N
MW264.37 g/mol
LogP-0.20
Rot. Bonds5

About 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea

1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea (PubChem CID 43827739) has the molecular formula C9H16N2O3S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea
PubChem CID43827739
Molecular FormulaC9H16N2O3S2
Molecular Weight264.37 g/mol
Exact Mass264.06
IUPAC Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O3S2/c1-14-5-2-4-10-9(15)11-8-3-6-16(12,13)7-8/h3H,2,4-7H2,1H3,(H2,10,11,15)
InChIKeyMQMJTFUANQJUIQ-UHFFFAOYSA-N
XLogP-0.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea (CID 43827739) is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea?
The InChIKey is MQMJTFUANQJUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S2/c1-14-5-2-4-10-9(15)11-8-3-6-16(12,13)7-8/h3H,2,4-7H2,1H3,(H2,10,11,15).
What are the key properties of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea?
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea has a molecular weight of 264.37 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 43827739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).