3-phenylpropylthiourea

C10H14N2S — CID 2760407

IUPAC3-phenylpropylthiourea
SMILESNC(=S)NCCCc1ccccc1
InChIInChI=1S/C10H14N2S/c11-10(13)12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,11,12,13)
InChIKeyAGWZOAHAJCELJQ-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.45
Rot. Bonds4

About 3-phenylpropylthiourea

3-phenylpropylthiourea (PubChem CID 2760407) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-phenylpropylthiourea.

Molecular Properties

Compound Name3-phenylpropylthiourea
PubChem CID2760407
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name3-phenylpropylthiourea
SMILESNC(=S)NCCCc1ccccc1
InChIInChI=1S/C10H14N2S/c11-10(13)12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,11,12,13)
InChIKeyAGWZOAHAJCELJQ-UHFFFAOYSA-N
XLogP1.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.45
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 3-phenylpropylthiourea?
The IUPAC name of 3-phenylpropylthiourea (CID 2760407) is 3-phenylpropylthiourea.
What is the SMILES notation for 3-phenylpropylthiourea?
The canonical SMILES for 3-phenylpropylthiourea is NC(=S)NCCCc1ccccc1.
What is the InChIKey of 3-phenylpropylthiourea?
The InChIKey is AGWZOAHAJCELJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c11-10(13)12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,11,12,13).
What are the key properties of 3-phenylpropylthiourea?
3-phenylpropylthiourea has a molecular weight of 194.30 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropylthiourea is sourced from PubChem (CID 2760407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).