1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea

C12H17N3O2S — CID 145175937

IUPAC1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea
SMILESCC(Cc1ccccc1)NC(=O)NSNCC=O
InChIInChI=1S/C12H17N3O2S/c1-10(9-11-5-3-2-4-6-11)14-12(17)15-18-13-7-8-16/h2-6,8,10,13H,7,9H2,1H3,(H2,14,15,17)
InChIKeyGSULIMPOXYKWKQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.27
Rot. Bonds7

About 1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea

1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea (PubChem CID 145175937) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea
PubChem CID145175937
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea
SMILESCC(Cc1ccccc1)NC(=O)NSNCC=O
InChIInChI=1S/C12H17N3O2S/c1-10(9-11-5-3-2-4-6-11)14-12(17)15-18-13-7-8-16/h2-6,8,10,13H,7,9H2,1H3,(H2,14,15,17)
InChIKeyGSULIMPOXYKWKQ-UHFFFAOYSA-N
XLogP1.27
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(1-phenylpropan-2-ylcarbamoylamino)sulfanylamino]phenyl]formamide
CID 145175525
1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea
CID 145175412
2-methyl-3-(1-phenylpropan-2-ylcarbamoylamino)propanoic acid
CID 63012316
ethane;formic acid;N-(1-phenylpropan-2-yl)acetamide
CID 177356857
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
N-(1-phenylpropan-2-yl)-2-(prop-2-enylamino)acetamide
CID 79278946
4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 63010780
2-bromo-2-methyl-N-(1-phenylpropan-2-yl)propanamide
CID 115649433
3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
CID 171532157
2-hydroxy-N-(1-phenylpropan-2-yl)acetamide
CID 163342933
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea?
The IUPAC name of 1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea (CID 145175937) is 1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea.
What is the SMILES notation for 1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea?
The canonical SMILES for 1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea is CC(Cc1ccccc1)NC(=O)NSNCC=O.
What is the InChIKey of 1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea?
The InChIKey is GSULIMPOXYKWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-10(9-11-5-3-2-4-6-11)14-12(17)15-18-13-7-8-16/h2-6,8,10,13H,7,9H2,1H3,(H2,14,15,17).
What are the key properties of 1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea?
1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea has a molecular weight of 267.35 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxoethylamino)sulfanyl-3-(1-phenylpropan-2-yl)urea is sourced from PubChem (CID 145175937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).