1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea

C13H18N2O4S2 — CID 3501515

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea
SMILESO=S1(=O)CC(O)C(N(CCO)C(=S)Nc2ccccc2)C1
InChIInChI=1S/C13H18N2O4S2/c16-7-6-15(11-8-21(18,19)9-12(11)17)13(20)14-10-4-2-1-3-5-10/h1-5,11-12,16-17H,6-9H2,(H,14,20)
InChIKeyAAEKMTGQUDBXAI-UHFFFAOYSA-N
MW330.43 g/mol
LogP-0.16
Rot. Bonds4

About 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea

1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea (PubChem CID 3501515) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea
PubChem CID3501515
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea
SMILESO=S1(=O)CC(O)C(N(CCO)C(=S)Nc2ccccc2)C1
InChIInChI=1S/C13H18N2O4S2/c16-7-6-15(11-8-21(18,19)9-12(11)17)13(20)14-10-4-2-1-3-5-10/h1-5,11-12,16-17H,6-9H2,(H,14,20)
InChIKeyAAEKMTGQUDBXAI-UHFFFAOYSA-N
XLogP-0.16
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2831180
CID 2831180
CID 2896545
CID 2896545
CID 2896853
CID 2896853
CID 2772257
CID 2772257
CID 2831170
CID 2831170
CID 2818401
CID 2818401
CID 614854
CID 614854
CID 129514490
CID 129514490
CID 129515242
CID 129515242
CID 1567338
CID 1567338
CID 1567339
CID 1567339
CID 6995841
CID 6995841

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea (CID 3501515) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea is O=S1(=O)CC(O)C(N(CCO)C(=S)Nc2ccccc2)C1.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea?
The InChIKey is AAEKMTGQUDBXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c16-7-6-15(11-8-21(18,19)9-12(11)17)13(20)14-10-4-2-1-3-5-10/h1-5,11-12,16-17H,6-9H2,(H,14,20).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea has a molecular weight of 330.43 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea is sourced from PubChem (CID 3501515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).