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

C20H26N4O2S — CID 86994127

IUPAC1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C20H26N4O2S/c1-15(2)23-20(26)24-17-10-8-16(9-11-17)14-22-19(25)21-12-13-27-18-6-4-3-5-7-18/h3-11,15H,12-14H2,1-2H3,(H2,21,22,25)(H2,23,24,26)
InChIKeyXXRKJGXEUVAYDZ-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.81
Rot. Bonds8

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

1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea (PubChem CID 86994127) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea
PubChem CID86994127
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C20H26N4O2S/c1-15(2)23-20(26)24-17-10-8-16(9-11-17)14-22-19(25)21-12-13-27-18-6-4-3-5-7-18/h3-11,15H,12-14H2,1-2H3,(H2,21,22,25)(H2,23,24,26)
InChIKeyXXRKJGXEUVAYDZ-UHFFFAOYSA-N
XLogP3.81
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea
CID 86925125
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9156837
N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide
CID 86994126
1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111677582
2-(2-methylphenyl)sulfanyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 46464831
2-amino-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide;hydrochloride
CID 119293088
2-methyl-3-(methylamino)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 119730362
1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
CID 110892414
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide
CID 60556371
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
CID 51128129

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea?
The IUPAC name of 1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea (CID 86994127) is 1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea?
The canonical SMILES for 1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea is CC(C)NC(=O)Nc1ccc(CNC(=O)NCCSc2ccccc2)cc1.
What is the InChIKey of 1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea?
The InChIKey is XXRKJGXEUVAYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-15(2)23-20(26)24-17-10-8-16(9-11-17)14-22-19(25)21-12-13-27-18-6-4-3-5-7-18/h3-11,15H,12-14H2,1-2H3,(H2,21,22,25)(H2,23,24,26).
What are the key properties of 1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea?
1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea has a molecular weight of 386.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea is sourced from PubChem (CID 86994127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).