1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea

C12H26N2OS — CID 102904813

IUPAC1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea
SMILESCOCCNC(=S)NCC(C(C)C)C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)11(10(3)4)8-14-12(16)13-6-7-15-5/h9-11H,6-8H2,1-5H3,(H2,13,14,16)
InChIKeyMWKWHTADNUNCFZ-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.03
Rot. Bonds7

About 1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea

1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea (PubChem CID 102904813) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea
PubChem CID102904813
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea
SMILESCOCCNC(=S)NCC(C(C)C)C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)11(10(3)4)8-14-12(16)13-6-7-15-5/h9-11H,6-8H2,1-5H3,(H2,13,14,16)
InChIKeyMWKWHTADNUNCFZ-UHFFFAOYSA-N
XLogP2.03
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.03
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'}

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Related Compounds

1-(2-Methoxyethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 2168462
1-(2-Hydroxyethyl)-3-(3-methylpentyl)thiourea
CID 123740401
N-(2-methoxyethyl)-4-methylpiperidine-1-carbothioamide
CID 4380398
N-(2-methoxyethyl)-3-methylpiperidine-1-carbothioamide
CID 17276177
1-(2-Methoxyethyl)-3-(6-methylheptan-2-yl)thiourea
CID 17278279
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-(2-Ethylhexyl)-3-(2-methoxyethyl)thiourea
CID 19651775
1-(2-Ethylhexyl)-3-(3-methoxypropyl)thiourea
CID 19651776
1-(2-Methoxyethyl)-3-(3-methylbutyl)thiourea
CID 19652189
N-(2-methoxyethyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 19654090

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea (CID 102904813) is 1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea is COCCNC(=S)NCC(C(C)C)C(C)C.
What is the InChIKey of 1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea?
The InChIKey is MWKWHTADNUNCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-9(2)11(10(3)4)8-14-12(16)13-6-7-15-5/h9-11H,6-8H2,1-5H3,(H2,13,14,16).
What are the key properties of 1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea?
1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea has a molecular weight of 246.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(3-methyl-2-propan-2-ylbutyl)thiourea is sourced from PubChem (CID 102904813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).