1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea

C11H14N2O2S2 — CID 2831170

IUPAC1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccccc2)C1
InChIInChI=1S/C11H14N2O2S2/c14-17(15)7-6-10(8-17)13-11(16)12-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,12,13,16)
InChIKeyWHYSHTDBKMFEIU-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.16
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea

1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea (PubChem CID 2831170) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea
PubChem CID2831170
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccccc2)C1
InChIInChI=1S/C11H14N2O2S2/c14-17(15)7-6-10(8-17)13-11(16)12-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,12,13,16)
InChIKeyWHYSHTDBKMFEIU-UHFFFAOYSA-N
XLogP1.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.16
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

3-Anilino-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 589052
1-(4-Hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea
CID 3501515
N-(1,1-dioxothiolan-3-yl)-N-butyl(phenylamino)carboxamide
CID 3772838
3-({[(4-Chlorophenyl)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 2905997
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-3-phenylurea
CID 3152349
C18H26N4O4S4
CID 3414188
1-Cyclopropyl-3-(4-sulfamoylphenyl)thiourea
CID 891589
1-Phenyl-3-(thiophen-2-ylmethyl)thiourea
CID 841821
N-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)-N'-phenylthiourea
CID 2896545
1-Hydroxy-3-{[(phenylamino)thioxomethyl]propylamino}thiolan-1-one
CID 2896853
3-Methyl-3-{[(phenylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 4362570
1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)-3-(o-tolyl)thiourea
CID 2906410

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea (CID 2831170) is 1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea is O=S1(=O)CCC(NC(=S)Nc2ccccc2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea?
The InChIKey is WHYSHTDBKMFEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c14-17(15)7-6-10(8-17)13-11(16)12-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,12,13,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea?
1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea has a molecular weight of 270.38 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea is sourced from PubChem (CID 2831170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).