1-(oxolan-2-ylmethyl)-3-phenylthiourea

C12H16N2OS — CID 2867709

IUPAC1-(oxolan-2-ylmethyl)-3-phenylthiourea
SMILESS=C(NCC1CCCO1)Nc1ccccc1
InChIInChI=1S/C12H16N2OS/c16-12(13-9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,13,14,16)
InChIKeyCMTZABANHATOHB-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.15
Rot. Bonds3

About 1-(oxolan-2-ylmethyl)-3-phenylthiourea

1-(oxolan-2-ylmethyl)-3-phenylthiourea (PubChem CID 2867709) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-phenylthiourea
PubChem CID2867709
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-(oxolan-2-ylmethyl)-3-phenylthiourea
SMILESS=C(NCC1CCCO1)Nc1ccccc1
InChIInChI=1S/C12H16N2OS/c16-12(13-9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,13,14,16)
InChIKeyCMTZABANHATOHB-UHFFFAOYSA-N
XLogP2.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
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 1-(oxolan-2-ylmethyl)-3-phenylthiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-phenylthiourea (CID 2867709) is 1-(oxolan-2-ylmethyl)-3-phenylthiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-phenylthiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-phenylthiourea is S=C(NCC1CCCO1)Nc1ccccc1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-phenylthiourea?
The InChIKey is CMTZABANHATOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c16-12(13-9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,13,14,16).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-phenylthiourea?
1-(oxolan-2-ylmethyl)-3-phenylthiourea has a molecular weight of 236.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-phenylthiourea is sourced from PubChem (CID 2867709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).