3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea

C15H27N3O2S — CID 122565192

IUPAC3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea
SMILESCCC(CNC(=O)N(CCO)Cc1sccc1C)N(C)C
InChIInChI=1S/C15H27N3O2S/c1-5-13(17(3)4)10-16-15(20)18(7-8-19)11-14-12(2)6-9-21-14/h6,9,13,19H,5,7-8,10-11H2,1-4H3,(H,16,20)
InChIKeyVQFRLEQZEJDNMS-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.90
Rot. Bonds8

About 3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea

3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 122565192) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID122565192
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea
SMILESCCC(CNC(=O)N(CCO)Cc1sccc1C)N(C)C
InChIInChI=1S/C15H27N3O2S/c1-5-13(17(3)4)10-16-15(20)18(7-8-19)11-14-12(2)6-9-21-14/h6,9,13,19H,5,7-8,10-11H2,1-4H3,(H,16,20)
InChIKeyVQFRLEQZEJDNMS-UHFFFAOYSA-N
XLogP1.90
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dimethyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 115579180
3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115216990
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307
3-hydroxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115139250
2-hydroxy-N-(2-hydroxyethyl)-3-(2-methylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 131911607
3-[2-hydroxyethyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115882869
N,2-dimethyl-3-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 79201552
(2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide
CID 95123004
N-methyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 60651297
3-(4,6-dimethyl-2-pyridinyl)-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 118776395
3-chloro-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 62729258
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-N'-pentan-3-ylethane-1,2-diamine
CID 62561180

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea (CID 122565192) is 3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea is CCC(CNC(=O)N(CCO)Cc1sccc1C)N(C)C.
What is the InChIKey of 3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is VQFRLEQZEJDNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-5-13(17(3)4)10-16-15(20)18(7-8-19)11-14-12(2)6-9-21-14/h6,9,13,19H,5,7-8,10-11H2,1-4H3,(H,16,20).
What are the key properties of 3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea?
3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 313.47 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)butyl]-1-(2-hydroxyethyl)-1-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 122565192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).