1-(3-methoxybutyl)-3-methylthiourea

C7H16N2OS — CID 131224103

IUPAC1-(3-methoxybutyl)-3-methylthiourea
SMILESCNC(=S)NCCC(C)OC
InChIInChI=1S/C7H16N2OS/c1-6(10-3)4-5-9-7(11)8-2/h6H,4-5H2,1-3H3,(H2,8,9,11)
InChIKeyOVRUGZAWRZJBTM-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.51
Rot. Bonds4

About 1-(3-methoxybutyl)-3-methylthiourea

1-(3-methoxybutyl)-3-methylthiourea (PubChem CID 131224103) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-(3-methoxybutyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3-methoxybutyl)-3-methylthiourea
PubChem CID131224103
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name1-(3-methoxybutyl)-3-methylthiourea
SMILESCNC(=S)NCCC(C)OC
InChIInChI=1S/C7H16N2OS/c1-6(10-3)4-5-9-7(11)8-2/h6H,4-5H2,1-3H3,(H2,8,9,11)
InChIKeyOVRUGZAWRZJBTM-UHFFFAOYSA-N
XLogP0.51
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxypentyl)-3-methylthiourea
CID 131206847
tert-butyl N-(3-methoxybutyl)carbamate
CID 126989537
1-(3-methoxy-2-methylpropyl)-3-methylthiourea
CID 115593939
1-(2-methoxyethyl)-3-(3-methylbutyl)thiourea
CID 19652189
2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid
CID 110495264
1-(3-hydroxypropyl)-3-methylthiourea
CID 11116216
N-tert-butyl-3-methoxybutan-1-amine
CID 115601002
2-methoxypropylthiourea
CID 102697400
1-dodecyl-3-methylthiourea
CID 5151745
1-methyl-3-[2-[3-(methylamino)propoxy]ethyl]thiourea
CID 174282056
2-hydroxy-4-(4-methoxypentanoylamino)butanoic acid
CID 107832505
1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea
CID 115604044

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxybutyl)-3-methylthiourea?
The IUPAC name of 1-(3-methoxybutyl)-3-methylthiourea (CID 131224103) is 1-(3-methoxybutyl)-3-methylthiourea.
What is the SMILES notation for 1-(3-methoxybutyl)-3-methylthiourea?
The canonical SMILES for 1-(3-methoxybutyl)-3-methylthiourea is CNC(=S)NCCC(C)OC.
What is the InChIKey of 1-(3-methoxybutyl)-3-methylthiourea?
The InChIKey is OVRUGZAWRZJBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-6(10-3)4-5-9-7(11)8-2/h6H,4-5H2,1-3H3,(H2,8,9,11).
What are the key properties of 1-(3-methoxybutyl)-3-methylthiourea?
1-(3-methoxybutyl)-3-methylthiourea has a molecular weight of 176.28 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybutyl)-3-methylthiourea is sourced from PubChem (CID 131224103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).