1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea

C15H22N2O2S2 — CID 2896545

IUPAC1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea
SMILESCCCCN(C(=S)Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O2S2/c1-2-3-10-17(14-9-11-21(18,19)12-14)15(20)16-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,16,20)
InChIKeyQTNWTSGOIKOVAQ-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.67
Rot. Bonds5

About 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea

1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea (PubChem CID 2896545) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea
PubChem CID2896545
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea
SMILESCCCCN(C(=S)Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O2S2/c1-2-3-10-17(14-9-11-21(18,19)12-14)15(20)16-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,16,20)
InChIKeyQTNWTSGOIKOVAQ-UHFFFAOYSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.67
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-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea?
The IUPAC name of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea (CID 2896545) is 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea.
What is the SMILES notation for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea?
The canonical SMILES for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea is CCCCN(C(=S)Nc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea?
The InChIKey is QTNWTSGOIKOVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-2-3-10-17(14-9-11-21(18,19)12-14)15(20)16-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,16,20).
What are the key properties of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea?
1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea has a molecular weight of 326.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-phenylthiourea is sourced from PubChem (CID 2896545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).