1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea

C14H20N2O2S2 — CID 2896853

IUPAC1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea
SMILESCCCN(C(=S)Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O2S2/c1-2-9-16(13-8-10-20(17,18)11-13)14(19)15-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,15,19)
InChIKeyHMUJAJFPSMVABO-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.28
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea

1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea (PubChem CID 2896853) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea
PubChem CID2896853
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea
SMILESCCCN(C(=S)Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O2S2/c1-2-9-16(13-8-10-20(17,18)11-13)14(19)15-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,15,19)
InChIKeyHMUJAJFPSMVABO-UHFFFAOYSA-N
XLogP2.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
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-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)-3-phenylurea
CID 2897589
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
CID 971923
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-(3-(Dimethylamino)phenyl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2906251
N-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)-N'-phenylthiourea
CID 2896545
1-Hydroxy-3-{[(phenylamino)thioxomethyl]amino}thiolan-1-one
CID 2831170
1-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea
CID 3666621

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea (CID 2896853) is 1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea is CCCN(C(=S)Nc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea?
The InChIKey is HMUJAJFPSMVABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-2-9-16(13-8-10-20(17,18)11-13)14(19)15-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,15,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea?
1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea has a molecular weight of 312.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-phenyl-1-propylthiourea is sourced from PubChem (CID 2896853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).