1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea

C12H26N2S — CID 17276890

IUPAC1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)NC(=S)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H26N2S/c1-9(2)13-10(15)14-12(6,7)8-11(3,4)5/h9H,8H2,1-7H3,(H2,13,14,15)
InChIKeyOWEAIUDWIDYSAR-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.07
Rot. Bonds3

About 1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 17276890) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID17276890
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)NC(=S)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H26N2S/c1-9(2)13-10(15)14-12(6,7)8-11(3,4)5/h9H,8H2,1-7H3,(H2,13,14,15)
InChIKeyOWEAIUDWIDYSAR-UHFFFAOYSA-N
XLogP3.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea 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-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 17276890) is 1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)NC(=S)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is OWEAIUDWIDYSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-9(2)13-10(15)14-12(6,7)8-11(3,4)5/h9H,8H2,1-7H3,(H2,13,14,15).
What are the key properties of 1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 230.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 17276890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).