1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea

C16H17N3O4S — CID 97001130

IUPAC1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea
SMILESC[S@@](=O)C[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H17N3O4S/c1-24(23)11-15(12-5-3-2-4-6-12)18-16(20)17-13-7-9-14(10-8-13)19(21)22/h2-10,15H,11H2,1H3,(H2,17,18,20)/t15-,24+/m0/s1
InChIKeyOPKUTEIKWKEDNJ-IZHWHUGBSA-N
MW347.40 g/mol
LogP2.84
Rot. Bonds6

About 1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea

1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea (PubChem CID 97001130) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea
PubChem CID97001130
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea
SMILESC[S@@](=O)C[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H17N3O4S/c1-24(23)11-15(12-5-3-2-4-6-12)18-16(20)17-13-7-9-14(10-8-13)19(21)22/h2-10,15H,11H2,1H3,(H2,17,18,20)/t15-,24+/m0/s1
InChIKeyOPKUTEIKWKEDNJ-IZHWHUGBSA-N
XLogP2.84
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 86910236
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea
CID 96562726
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide
CID 42703995
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide
CID 96522392
2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(2-methylsulfinyl-1-phenylethyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 75424362
1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 97319656
(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide
CID 9308862

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea (CID 97001130) is 1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea is C[S@@](=O)C[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea?
The InChIKey is OPKUTEIKWKEDNJ-IZHWHUGBSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-24(23)11-15(12-5-3-2-4-6-12)18-16(20)17-13-7-9-14(10-8-13)19(21)22/h2-10,15H,11H2,1H3,(H2,17,18,20)/t15-,24+/m0/s1.
What are the key properties of 1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea?
1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea has a molecular weight of 347.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 97001130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).