1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea

C19H25N3OS — CID 86925125

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea
SMILESCN(C)Cc1ccc(CNC(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C19H25N3OS/c1-22(2)15-17-10-8-16(9-11-17)14-21-19(23)20-12-13-24-18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H2,20,21,23)
InChIKeyATKMKPKBGPYODK-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.34
Rot. Bonds8

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea (PubChem CID 86925125) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea
PubChem CID86925125
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea
SMILESCN(C)Cc1ccc(CNC(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C19H25N3OS/c1-22(2)15-17-10-8-16(9-11-17)14-21-19(23)20-12-13-24-18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H2,20,21,23)
InChIKeyATKMKPKBGPYODK-UHFFFAOYSA-N
XLogP3.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide
CID 86994126
1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea
CID 86994127
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111334531
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,3-diphenylpropanamide
CID 9194490
N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9156837
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-phenylbutanamide
CID 78810531
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
1-[[2-(methoxymethyl)phenyl]methyl]-3-(3-phenylsulfanylpropyl)urea
CID 33389163
2,2-difluoro-N-(2-phenylsulfanylethyl)acetamide
CID 103603525
1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
CID 9053168
1-(4-phenylsulfanylbutyl)-3-propylurea
CID 141077267
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea (CID 86925125) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea is CN(C)Cc1ccc(CNC(=O)NCCSc2ccccc2)cc1.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea?
The InChIKey is ATKMKPKBGPYODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-22(2)15-17-10-8-16(9-11-17)14-21-19(23)20-12-13-24-18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea has a molecular weight of 343.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea is sourced from PubChem (CID 86925125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).