3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea

C17H29N3OS — CID 125436067

IUPAC3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
SMILESCCN(C)[C@H](C)CCNC(=O)N(C)Cc1cccc(SC)c1
InChIInChI=1S/C17H29N3OS/c1-6-19(3)14(2)10-11-18-17(21)20(4)13-15-8-7-9-16(12-15)22-5/h7-9,12,14H,6,10-11,13H2,1-5H3,(H,18,21)/t14-/m1/s1
InChIKeyZQMPBUAZJVJRIL-CQSZACIVSA-N
MW323.51 g/mol
LogP3.28
Rot. Bonds8

About 3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea

3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea (PubChem CID 125436067) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
PubChem CID125436067
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
SMILESCCN(C)[C@H](C)CCNC(=O)N(C)Cc1cccc(SC)c1
InChIInChI=1S/C17H29N3OS/c1-6-19(3)14(2)10-11-18-17(21)20(4)13-15-8-7-9-16(12-15)22-5/h7-9,12,14H,6,10-11,13H2,1-5H3,(H,18,21)/t14-/m1/s1
InChIKeyZQMPBUAZJVJRIL-CQSZACIVSA-N
XLogP3.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 122557239
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 119065447
3-[(dimethylamino)methyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]benzamide
CID 74246309
(2R)-2-amino-N,4-dimethyl-N-[(3-methylsulfanylphenyl)methyl]pentanamide
CID 56877658
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea
CID 119064472
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686189
3-[(3S)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437297
3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437298
3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea
CID 122569685
(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 104934154
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 91833363
4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839795

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea (CID 125436067) is 3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea is CCN(C)[C@H](C)CCNC(=O)N(C)Cc1cccc(SC)c1.
What is the InChIKey of 3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
The InChIKey is ZQMPBUAZJVJRIL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-6-19(3)14(2)10-11-18-17(21)20(4)13-15-8-7-9-16(12-15)22-5/h7-9,12,14H,6,10-11,13H2,1-5H3,(H,18,21)/t14-/m1/s1.
What are the key properties of 3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea has a molecular weight of 323.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 125436067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).