3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea

C15H22N2OS — CID 3578255

IUPAC3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea
SMILESCC(C)N(C(=S)NCC1CCCO1)c1ccccc1
InChIInChI=1S/C15H22N2OS/c1-12(2)17(13-7-4-3-5-8-13)15(19)16-11-14-9-6-10-18-14/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,16,19)
InChIKeyIMLRIJJQVHDSGD-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.95
Rot. Bonds4

About 3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea

3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea (PubChem CID 3578255) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea
PubChem CID3578255
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea
SMILESCC(C)N(C(=S)NCC1CCCO1)c1ccccc1
InChIInChI=1S/C15H22N2OS/c1-12(2)17(13-7-4-3-5-8-13)15(19)16-11-14-9-6-10-18-14/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,16,19)
InChIKeyIMLRIJJQVHDSGD-UHFFFAOYSA-N
XLogP2.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea?
The IUPAC name of 3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea (CID 3578255) is 3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea is CC(C)N(C(=S)NCC1CCCO1)c1ccccc1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea?
The InChIKey is IMLRIJJQVHDSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-12(2)17(13-7-4-3-5-8-13)15(19)16-11-14-9-6-10-18-14/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,16,19).
What are the key properties of 3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea?
3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea has a molecular weight of 278.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-1-phenyl-1-propan-2-ylthiourea is sourced from PubChem (CID 3578255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).