1-(2,2-dimethylbutyl)-3-ethylthiourea

C9H20N2S — CID 103461015

IUPAC1-(2,2-dimethylbutyl)-3-ethylthiourea
SMILESCCNC(=S)NCC(C)(C)CC
InChIInChI=1S/C9H20N2S/c1-5-9(3,4)7-11-8(12)10-6-2/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyLTCCJYMGOBILTL-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.91
Rot. Bonds4

About 1-(2,2-dimethylbutyl)-3-ethylthiourea

1-(2,2-dimethylbutyl)-3-ethylthiourea (PubChem CID 103461015) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 1-(2,2-dimethylbutyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(2,2-dimethylbutyl)-3-ethylthiourea
PubChem CID103461015
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name1-(2,2-dimethylbutyl)-3-ethylthiourea
SMILESCCNC(=S)NCC(C)(C)CC
InChIInChI=1S/C9H20N2S/c1-5-9(3,4)7-11-8(12)10-6-2/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyLTCCJYMGOBILTL-UHFFFAOYSA-N
XLogP1.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,2-dimethylbutyl)-3-ethylthiourea 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-(2,2-dimethylbutyl)-3-ethylthiourea?
The IUPAC name of 1-(2,2-dimethylbutyl)-3-ethylthiourea (CID 103461015) is 1-(2,2-dimethylbutyl)-3-ethylthiourea.
What is the SMILES notation for 1-(2,2-dimethylbutyl)-3-ethylthiourea?
The canonical SMILES for 1-(2,2-dimethylbutyl)-3-ethylthiourea is CCNC(=S)NCC(C)(C)CC.
What is the InChIKey of 1-(2,2-dimethylbutyl)-3-ethylthiourea?
The InChIKey is LTCCJYMGOBILTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-5-9(3,4)7-11-8(12)10-6-2/h5-7H2,1-4H3,(H2,10,11,12).
What are the key properties of 1-(2,2-dimethylbutyl)-3-ethylthiourea?
1-(2,2-dimethylbutyl)-3-ethylthiourea has a molecular weight of 188.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutyl)-3-ethylthiourea is sourced from PubChem (CID 103461015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).