3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea

C16H25N3O2S2 — CID 134920292

IUPAC3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea
SMILESCCCCN(CCCC)C(=S)N/C=N\S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H25N3O2S2/c1-3-5-12-19(13-6-4-2)16(22)17-14-18-23(20,21)15-10-8-7-9-11-15/h7-11,14H,3-6,12-13H2,1-2H3,(H,17,18,22)
InChIKeyHZVJPNASKYBURT-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.18
Rot. Bonds9

About 3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea

3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea (PubChem CID 134920292) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea.

Molecular Properties

Compound Name3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea
PubChem CID134920292
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC Name3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea
SMILESCCCCN(CCCC)C(=S)N/C=N\S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H25N3O2S2/c1-3-5-12-19(13-6-4-2)16(22)17-14-18-23(20,21)15-10-8-7-9-11-15/h7-11,14H,3-6,12-13H2,1-2H3,(H,17,18,22)
InChIKeyHZVJPNASKYBURT-UHFFFAOYSA-N
XLogP3.18
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea?
The IUPAC name of 3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea (CID 134920292) is 3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea.
What is the SMILES notation for 3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea?
The canonical SMILES for 3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea is CCCCN(CCCC)C(=S)N/C=N\S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea?
The InChIKey is HZVJPNASKYBURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-3-5-12-19(13-6-4-2)16(22)17-14-18-23(20,21)15-10-8-7-9-11-15/h7-11,14H,3-6,12-13H2,1-2H3,(H,17,18,22).
What are the key properties of 3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea?
3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea has a molecular weight of 355.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-benzenesulfonyliminomethyl]-1,1-dibutylthiourea is sourced from PubChem (CID 134920292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).