4-(1,3-dioxolan-2-yl)benzenecarbothioamide

C10H11NO2S — CID 2778731

IUPAC4-(1,3-dioxolan-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(C2OCCO2)cc1
InChIInChI=1S/C10H11NO2S/c11-9(14)7-1-3-8(4-2-7)10-12-5-6-13-10/h1-4,10H,5-6H2,(H2,11,14)
InChIKeyHIAHUZPFVWVKOR-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.37
Rot. Bonds2

About 4-(1,3-dioxolan-2-yl)benzenecarbothioamide

4-(1,3-dioxolan-2-yl)benzenecarbothioamide (PubChem CID 2778731) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)benzenecarbothioamide
PubChem CID2778731
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name4-(1,3-dioxolan-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(C2OCCO2)cc1
InChIInChI=1S/C10H11NO2S/c11-9(14)7-1-3-8(4-2-7)10-12-5-6-13-10/h1-4,10H,5-6H2,(H2,11,14)
InChIKeyHIAHUZPFVWVKOR-UHFFFAOYSA-N
XLogP1.37
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.37
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 4-(1,3-dioxolan-2-yl)benzenecarbothioamide?
The IUPAC name of 4-(1,3-dioxolan-2-yl)benzenecarbothioamide (CID 2778731) is 4-(1,3-dioxolan-2-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)benzenecarbothioamide?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)benzenecarbothioamide is NC(=S)c1ccc(C2OCCO2)cc1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)benzenecarbothioamide?
The InChIKey is HIAHUZPFVWVKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c11-9(14)7-1-3-8(4-2-7)10-12-5-6-13-10/h1-4,10H,5-6H2,(H2,11,14).
What are the key properties of 4-(1,3-dioxolan-2-yl)benzenecarbothioamide?
4-(1,3-dioxolan-2-yl)benzenecarbothioamide has a molecular weight of 209.27 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)benzenecarbothioamide is sourced from PubChem (CID 2778731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).