1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea

C11H22N2OS — CID 103742104

IUPAC1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C11H22N2OS/c1-9(2)13-10(15)12-8-11(3)4-6-14-7-5-11/h9H,4-8H2,1-3H3,(H2,12,13,15)
InChIKeyXXLYDDHVQZYHPU-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.68
Rot. Bonds3

About 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea

1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea (PubChem CID 103742104) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea
PubChem CID103742104
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C11H22N2OS/c1-9(2)13-10(15)12-8-11(3)4-6-14-7-5-11/h9H,4-8H2,1-3H3,(H2,12,13,15)
InChIKeyXXLYDDHVQZYHPU-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea (CID 103742104) is 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCC1(C)CCOCC1.
What is the InChIKey of 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea?
The InChIKey is XXLYDDHVQZYHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(2)13-10(15)12-8-11(3)4-6-14-7-5-11/h9H,4-8H2,1-3H3,(H2,12,13,15).
What are the key properties of 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea?
1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea has a molecular weight of 230.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyloxan-4-yl)methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 103742104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).