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

C14H20N2O2S2 — CID 3717067

IUPAC1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea
SMILESCCN(C(=S)NC1(C)CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C14H20N2O2S2/c1-3-16(12-7-5-4-6-8-12)13(19)15-14(2)9-10-20(17,18)11-14/h4-8H,3,9-11H2,1-2H3,(H,15,19)
InChIKeyHUHKHWPEVSGTBU-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.96
Rot. Bonds3

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

1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea (PubChem CID 3717067) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea.

Molecular Properties

Compound Name1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea
PubChem CID3717067
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea
SMILESCCN(C(=S)NC1(C)CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C14H20N2O2S2/c1-3-16(12-7-5-4-6-8-12)13(19)15-14(2)9-10-20(17,18)11-14/h4-8H,3,9-11H2,1-2H3,(H,15,19)
InChIKeyHUHKHWPEVSGTBU-UHFFFAOYSA-N
XLogP1.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea?
The IUPAC name of 1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea (CID 3717067) is 1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea.
What is the SMILES notation for 1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea?
The canonical SMILES for 1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea is CCN(C(=S)NC1(C)CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea?
The InChIKey is HUHKHWPEVSGTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-3-16(12-7-5-4-6-8-12)13(19)15-14(2)9-10-20(17,18)11-14/h4-8H,3,9-11H2,1-2H3,(H,15,19).
What are the key properties of 1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea?
1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea has a molecular weight of 312.46 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea is sourced from PubChem (CID 3717067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).