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

C10H22N2OS — CID 115642325

IUPAC1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCC(C)C(C)C
InChIInChI=1S/C10H22N2OS/c1-8(2)9(3)7-12-10(14)11-5-6-13-4/h8-9H,5-7H2,1-4H3,(H2,11,12,14)
InChIKeyXCMNUOKJZJFELM-UHFFFAOYSA-N
MW218.37 g/mol
LogP1.39
Rot. Bonds6

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

1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea (PubChem CID 115642325) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea
PubChem CID115642325
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCC(C)C(C)C
InChIInChI=1S/C10H22N2OS/c1-8(2)9(3)7-12-10(14)11-5-6-13-4/h8-9H,5-7H2,1-4H3,(H2,11,12,14)
InChIKeyXCMNUOKJZJFELM-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
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-methylsulfanylpropyl)thiourea
CID 115760801
1-(2-methoxyethyl)-3-(3-methylbutyl)thiourea
CID 19652189
1-(2,3-dimethylbutyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115642333
1-(2-methoxyethyl)-3-(1-methoxy-3-methylbutan-2-yl)thiourea
CID 115647012
1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea
CID 113225528
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)thiourea
CID 103603991
1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea
CID 115667334
1-(3-methoxy-2-methylpropyl)-3-propylthiourea
CID 115593935
1-(2-methoxyethyl)-3-prop-2-enylthiourea
CID 19652099
1-(2-methoxyethyl)-3-nonylthiourea
CID 19651136
1-(dimethylamino)-3-(2-methoxyethyl)thiourea
CID 115570440
1-[2-(2-methoxyethoxy)ethyl]-3-propan-2-ylthiourea
CID 115583442

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea (CID 115642325) is 1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCC(C)C(C)C.
What is the InChIKey of 1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea?
The InChIKey is XCMNUOKJZJFELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-8(2)9(3)7-12-10(14)11-5-6-13-4/h8-9H,5-7H2,1-4H3,(H2,11,12,14).
What are the key properties of 1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea?
1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea has a molecular weight of 218.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 115642325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).