1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea

C13H20N4O2S — CID 58917863

IUPAC1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea
SMILESCC[C@H](N)C(=O)NNC(=O)NCc1ccccc1SC
InChIInChI=1S/C13H20N4O2S/c1-3-10(14)12(18)16-17-13(19)15-8-9-6-4-5-7-11(9)20-2/h4-7,10H,3,8,14H2,1-2H3,(H,16,18)(H2,15,17,19)/t10-/m0/s1
InChIKeyOCORPFOYZYXUML-JTQLQIEISA-N
MW296.40 g/mol
LogP0.98
Rot. Bonds5

About 1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea

1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea (PubChem CID 58917863) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea
PubChem CID58917863
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea
SMILESCC[C@H](N)C(=O)NNC(=O)NCc1ccccc1SC
InChIInChI=1S/C13H20N4O2S/c1-3-10(14)12(18)16-17-13(19)15-8-9-6-4-5-7-11(9)20-2/h4-7,10H,3,8,14H2,1-2H3,(H,16,18)(H2,15,17,19)/t10-/m0/s1
InChIKeyOCORPFOYZYXUML-JTQLQIEISA-N
XLogP0.98
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea
CID 11381118
(2S)-2-amino-N-[(2-fluorophenyl)methyl]butanamide
CID 79025489
methyl N-[(2-methylsulfanylphenyl)methyl]carbamate
CID 110477809
1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea
CID 11426966
1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea
CID 58917814
2-(2-methylsulfanylphenyl)-N-propylacetamide
CID 110485576
(2S)-2-amino-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119270636
1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea
CID 69142316
6-amino-N-[(2-methylsulfanylphenyl)methyl]hexanamide
CID 110482652
ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one
CID 158849572
N-(1-hydroxybutan-2-yl)-2-(2-methylsulfanylphenyl)acetamide
CID 110466057
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea (CID 58917863) is 1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea is CC[C@H](N)C(=O)NNC(=O)NCc1ccccc1SC.
What is the InChIKey of 1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea?
The InChIKey is OCORPFOYZYXUML-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-3-10(14)12(18)16-17-13(19)15-8-9-6-4-5-7-11(9)20-2/h4-7,10H,3,8,14H2,1-2H3,(H,16,18)(H2,15,17,19)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea?
1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea has a molecular weight of 296.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 58917863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).