1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea

C11H25N3OS — CID 116508676

IUPAC1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)CCCN(C)C
InChIInChI=1S/C11H25N3OS/c1-13(2)8-6-9-14(3)11(16)12-7-5-10-15-4/h5-10H2,1-4H3,(H,12,16)
InChIKeyIZXVSBZKCWGGJL-UHFFFAOYSA-N
MW247.41 g/mol
LogP0.78
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea

1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 116508676) has the molecular formula C11H25N3OS and a molecular weight of 247.41 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID116508676
Molecular FormulaC11H25N3OS
Molecular Weight247.41 g/mol
Exact Mass247.17
IUPAC Name1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)CCCN(C)C
InChIInChI=1S/C11H25N3OS/c1-13(2)8-6-9-14(3)11(16)12-7-5-10-15-4/h5-10H2,1-4H3,(H,12,16)
InChIKeyIZXVSBZKCWGGJL-UHFFFAOYSA-N
XLogP0.78
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
3-butyl-1-(3-methoxypropyl)-1-methylthiourea
CID 115595156
3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea
CID 116507563
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)urea
CID 58817776
1-(2-methoxyethyl)-1,3-bis(3-methoxypropyl)thiourea
CID 115587999
3-(3-methoxypropyl)-1-methyl-1-(2-methylbutyl)thiourea
CID 115620797
1-[3-(dimethylamino)propyl]-1-methyl-3-(2-methylpropyl)thiourea
CID 116508678
N-(3-methoxypropyl)-N',N'-dimethylpropane-1,3-diamine
CID 60925630
1-[3-(diethylamino)propyl]-1-ethyl-3-(3-methoxypropyl)thiourea
CID 102992244
1-butyl-1-ethyl-3-(3-methoxypropyl)thiourea
CID 115570268
2-[acetyl-[3-(dimethylamino)propyl]amino]-N-(3-methoxypropyl)acetamide
CID 113160778
1-(2-methoxyethyl)-3-(3-methoxypropyl)-1-(2-methylpropyl)thiourea
CID 115579212

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea (CID 116508676) is 1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)CCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is IZXVSBZKCWGGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3OS/c1-13(2)8-6-9-14(3)11(16)12-7-5-10-15-4/h5-10H2,1-4H3,(H,12,16).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea?
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 247.41 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 116508676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).