1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea

C10H22N2OS — CID 103461008

IUPAC1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea
SMILESCCC(C)(C)CNC(=S)NCCOC
InChIInChI=1S/C10H22N2OS/c1-5-10(2,3)8-12-9(14)11-6-7-13-4/h5-8H2,1-4H3,(H2,11,12,14)
InChIKeyDNESHBATXWXCGR-UHFFFAOYSA-N
MW218.37 g/mol
LogP1.53
Rot. Bonds6

About 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea

1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea (PubChem CID 103461008) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea
PubChem CID103461008
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea
SMILESCCC(C)(C)CNC(=S)NCCOC
InChIInChI=1S/C10H22N2OS/c1-5-10(2,3)8-12-9(14)11-6-7-13-4/h5-8H2,1-4H3,(H2,11,12,14)
InChIKeyDNESHBATXWXCGR-UHFFFAOYSA-N
XLogP1.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-Methoxyethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 2168462
1-(2-Methoxyethyl)-3-propylthiourea
CID 19650575
(1-Methoxy-3,3-dimethylbutyl)thiourea
CID 163811746
1-Methyl-3-[2-[3-(methylamino)propoxy]ethyl]thiourea
CID 174282056
1-Butan-2-yl-3-(2-methoxyethyl)thiourea
CID 3669382
1-(2-Methoxyethyl)-3-[3-(2-methoxyethylcarbamothioylamino)-2,2-dimethylpropyl]thiourea
CID 16553942
3-(2-Methoxyethyl)-1,1-bis(2-methylpropyl)thiourea
CID 17278280
N-(2-methoxyethylcarbamothioyl)-3,3-dimethylbutanamide
CID 19189168
1-(2-Methoxyethyl)-3-(2-methylpropyl)thiourea
CID 19650635
1-Butyl-3-(2-methoxyethyl)thiourea
CID 19650659
1-(2-Methoxyethyl)-3-pentylthiourea
CID 19650723
1-Hexyl-3-(2-methoxyethyl)thiourea
CID 19650798

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea (CID 103461008) is 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea is CCC(C)(C)CNC(=S)NCCOC.
What is the InChIKey of 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea?
The InChIKey is DNESHBATXWXCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-5-10(2,3)8-12-9(14)11-6-7-13-4/h5-8H2,1-4H3,(H2,11,12,14).
What are the key properties of 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea?
1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea has a molecular weight of 218.37 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutyl)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 103461008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).