1-(benzylideneamino)-1-propan-2-ylthiourea

C11H15N3S — CID 175923797

IUPAC1-(benzylideneamino)-1-propan-2-ylthiourea
SMILESCC(C)N(N=Cc1ccccc1)C(N)=S
InChIInChI=1S/C11H15N3S/c1-9(2)14(11(12)15)13-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,12,15)
InChIKeyURFJDCVENPVEKX-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.97
Rot. Bonds3

About 1-(benzylideneamino)-1-propan-2-ylthiourea

1-(benzylideneamino)-1-propan-2-ylthiourea (PubChem CID 175923797) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-(benzylideneamino)-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(benzylideneamino)-1-propan-2-ylthiourea
PubChem CID175923797
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name1-(benzylideneamino)-1-propan-2-ylthiourea
SMILESCC(C)N(N=Cc1ccccc1)C(N)=S
InChIInChI=1S/C11H15N3S/c1-9(2)14(11(12)15)13-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,12,15)
InChIKeyURFJDCVENPVEKX-UHFFFAOYSA-N
XLogP1.97
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylideneamino)-1-propan-2-ylthiourea?
The IUPAC name of 1-(benzylideneamino)-1-propan-2-ylthiourea (CID 175923797) is 1-(benzylideneamino)-1-propan-2-ylthiourea.
What is the SMILES notation for 1-(benzylideneamino)-1-propan-2-ylthiourea?
The canonical SMILES for 1-(benzylideneamino)-1-propan-2-ylthiourea is CC(C)N(N=Cc1ccccc1)C(N)=S.
What is the InChIKey of 1-(benzylideneamino)-1-propan-2-ylthiourea?
The InChIKey is URFJDCVENPVEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-9(2)14(11(12)15)13-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,12,15).
What are the key properties of 1-(benzylideneamino)-1-propan-2-ylthiourea?
1-(benzylideneamino)-1-propan-2-ylthiourea has a molecular weight of 221.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylideneamino)-1-propan-2-ylthiourea is sourced from PubChem (CID 175923797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).