3-butyl-1-(3-methoxypropyl)-1-methylthiourea

C10H22N2OS — CID 115595156

IUPAC3-butyl-1-(3-methoxypropyl)-1-methylthiourea
SMILESCCCCNC(=S)N(C)CCCOC
InChIInChI=1S/C10H22N2OS/c1-4-5-7-11-10(14)12(2)8-6-9-13-3/h4-9H2,1-3H3,(H,11,14)
InChIKeyRSVMLEKZFBZJGW-UHFFFAOYSA-N
MW218.37 g/mol
LogP1.63
Rot. Bonds7

About 3-butyl-1-(3-methoxypropyl)-1-methylthiourea

3-butyl-1-(3-methoxypropyl)-1-methylthiourea (PubChem CID 115595156) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 3-butyl-1-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-(3-methoxypropyl)-1-methylthiourea
PubChem CID115595156
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name3-butyl-1-(3-methoxypropyl)-1-methylthiourea
SMILESCCCCNC(=S)N(C)CCCOC
InChIInChI=1S/C10H22N2OS/c1-4-5-7-11-10(14)12(2)8-6-9-13-3/h4-9H2,1-3H3,(H,11,14)
InChIKeyRSVMLEKZFBZJGW-UHFFFAOYSA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
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

3-(3-methoxypropyl)-1-methyl-1-pentylthiourea
CID 116507373
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 116508676
1-butyl-1-ethyl-3-(3-methoxypropyl)thiourea
CID 115570268
1-(2-methoxyethyl)-1,3-bis(3-methoxypropyl)thiourea
CID 115587999
3-(3-methoxypropyl)-1-methyl-1-(2-methylbutyl)thiourea
CID 115620797
3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea
CID 116507563
3-butyl-1-hydroxy-1-methylthiourea
CID 26793617
N'-butyl-N-(3-methoxypropyl)-N'-methylpropanediamide
CID 108943305
3-butyl-1-methyl-1-(2-phenylethyl)thiourea
CID 115583653
1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide
CID 111159574
1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea
CID 116508663
1-[3-(diethylamino)propyl]-1-ethyl-3-(3-methoxypropyl)thiourea
CID 102992244

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 3-butyl-1-(3-methoxypropyl)-1-methylthiourea (CID 115595156) is 3-butyl-1-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 3-butyl-1-(3-methoxypropyl)-1-methylthiourea is CCCCNC(=S)N(C)CCCOC.
What is the InChIKey of 3-butyl-1-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is RSVMLEKZFBZJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-4-5-7-11-10(14)12(2)8-6-9-13-3/h4-9H2,1-3H3,(H,11,14).
What are the key properties of 3-butyl-1-(3-methoxypropyl)-1-methylthiourea?
3-butyl-1-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 218.37 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 115595156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).