1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea

C11H13ClN2O2S2 — CID 2905997

IUPAC1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C11H13ClN2O2S2/c12-8-1-3-9(4-2-8)13-11(17)14-10-5-6-18(15,16)7-10/h1-4,10H,5-7H2,(H2,13,14,17)
InChIKeyCQSZAAHEHNITDK-UHFFFAOYSA-N
MW304.82 g/mol
LogP1.81
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea

1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 2905997) has the molecular formula C11H13ClN2O2S2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID2905997
Molecular FormulaC11H13ClN2O2S2
Molecular Weight304.82 g/mol
Exact Mass304.01
IUPAC Name1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C11H13ClN2O2S2/c12-8-1-3-9(4-2-8)13-11(17)14-10-5-6-18(15,16)7-10/h1-4,10H,5-7H2,(H2,13,14,17)
InChIKeyCQSZAAHEHNITDK-UHFFFAOYSA-N
XLogP1.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 51.81
H-Bond Donors ≤ 52
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-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea (CID 2905997) is 1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea is O=S1(=O)CCC(NC(=S)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is CQSZAAHEHNITDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S2/c12-8-1-3-9(4-2-8)13-11(17)14-10-5-6-18(15,16)7-10/h1-4,10H,5-7H2,(H2,13,14,17).
What are the key properties of 1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea?
1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 304.82 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 2905997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).