1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea

C9H16N2O2S2 — CID 43828485

IUPAC1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-7(2)5-10-9(14)11-8-3-4-15(12,13)6-8/h3-4,7-8H,5-6H2,1-2H3,(H2,10,11,14)
InChIKeyCXVORELPFHNUJS-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.42
Rot. Bonds3

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

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea (PubChem CID 43828485) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
PubChem CID43828485
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-7(2)5-10-9(14)11-8-3-4-15(12,13)6-8/h3-4,7-8H,5-6H2,1-2H3,(H2,10,11,14)
InChIKeyCXVORELPFHNUJS-UHFFFAOYSA-N
XLogP0.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 43828131
1-cyclohexyl-3-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 2000352
N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694979
5-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)hexanamide
CID 82852448
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
CID 3810935
O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 102566838
1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3780631
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 60694173
1-(2-methylpropyl)-3-(thiolan-3-yl)thiourea
CID 103709712
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-ethylacetamide
CID 60694028
N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 103605385
hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate
CID 43828165

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea (CID 43828485) is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea?
The InChIKey is CXVORELPFHNUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-7(2)5-10-9(14)11-8-3-4-15(12,13)6-8/h3-4,7-8H,5-6H2,1-2H3,(H2,10,11,14).
What are the key properties of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea?
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea has a molecular weight of 248.37 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 43828485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).