1-methyl-3-(3-phenylpropyl)thiourea

C11H16N2S — CID 2239914

IUPAC1-methyl-3-(3-phenylpropyl)thiourea
SMILESCNC(=S)NCCCc1ccccc1
InChIInChI=1S/C11H16N2S/c1-12-11(14)13-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,12,13,14)
InChIKeyYKCHLJMYLRSALU-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.71
Rot. Bonds4

About 1-methyl-3-(3-phenylpropyl)thiourea

1-methyl-3-(3-phenylpropyl)thiourea (PubChem CID 2239914) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-methyl-3-(3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-phenylpropyl)thiourea
PubChem CID2239914
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name1-methyl-3-(3-phenylpropyl)thiourea
SMILESCNC(=S)NCCCc1ccccc1
InChIInChI=1S/C11H16N2S/c1-12-11(14)13-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,12,13,14)
InChIKeyYKCHLJMYLRSALU-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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-methyl-3-(3-phenylpropyl)thiourea?
The IUPAC name of 1-methyl-3-(3-phenylpropyl)thiourea (CID 2239914) is 1-methyl-3-(3-phenylpropyl)thiourea.
What is the SMILES notation for 1-methyl-3-(3-phenylpropyl)thiourea?
The canonical SMILES for 1-methyl-3-(3-phenylpropyl)thiourea is CNC(=S)NCCCc1ccccc1.
What is the InChIKey of 1-methyl-3-(3-phenylpropyl)thiourea?
The InChIKey is YKCHLJMYLRSALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-12-11(14)13-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,12,13,14).
What are the key properties of 1-methyl-3-(3-phenylpropyl)thiourea?
1-methyl-3-(3-phenylpropyl)thiourea has a molecular weight of 208.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-phenylpropyl)thiourea is sourced from PubChem (CID 2239914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).