1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea

C11H22N2OS — CID 103767957

IUPAC1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC(C)C1CCOCC1
InChIInChI=1S/C11H22N2OS/c1-8(2)12-11(15)13-9(3)10-4-6-14-7-5-10/h8-10H,4-7H2,1-3H3,(H2,12,13,15)
InChIKeyRAPINNCGPBXGGL-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.67
Rot. Bonds3

About 1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea

1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea (PubChem CID 103767957) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea
PubChem CID103767957
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC(C)C1CCOCC1
InChIInChI=1S/C11H22N2OS/c1-8(2)12-11(15)13-9(3)10-4-6-14-7-5-10/h8-10H,4-7H2,1-3H3,(H2,12,13,15)
InChIKeyRAPINNCGPBXGGL-UHFFFAOYSA-N
XLogP1.67
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.67
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-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea (CID 103767957) is 1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NC(C)C1CCOCC1.
What is the InChIKey of 1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea?
The InChIKey is RAPINNCGPBXGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-8(2)12-11(15)13-9(3)10-4-6-14-7-5-10/h8-10H,4-7H2,1-3H3,(H2,12,13,15).
What are the key properties of 1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea?
1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea has a molecular weight of 230.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-4-yl)ethyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 103767957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).