1-butyl-3-phenylthiourea

C11H16N2S — CID 3034183

IUPAC1-butyl-3-phenylthiourea
SMILESCCCCNC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2S/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)
InChIKeyMXLMUGKRDLWVJZ-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.77
Rot. Bonds4

About 1-butyl-3-phenylthiourea

1-butyl-3-phenylthiourea (PubChem CID 3034183) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-butyl-3-phenylthiourea.

Molecular Properties

Compound Name1-butyl-3-phenylthiourea
PubChem CID3034183
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name1-butyl-3-phenylthiourea
SMILESCCCCNC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2S/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)
InChIKeyMXLMUGKRDLWVJZ-UHFFFAOYSA-N
XLogP2.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-phenylthiourea?
The IUPAC name of 1-butyl-3-phenylthiourea (CID 3034183) is 1-butyl-3-phenylthiourea.
What is the SMILES notation for 1-butyl-3-phenylthiourea?
The canonical SMILES for 1-butyl-3-phenylthiourea is CCCCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-butyl-3-phenylthiourea?
The InChIKey is MXLMUGKRDLWVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14).
What are the key properties of 1-butyl-3-phenylthiourea?
1-butyl-3-phenylthiourea has a molecular weight of 208.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-phenylthiourea is sourced from PubChem (CID 3034183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).