(2-azido-1-phenylethyl)urea

C9H11N5O — CID 121416559

IUPAC(2-azido-1-phenylethyl)urea
SMILES[N-]=[N+]=NCC(NC(N)=O)c1ccccc1
InChIInChI=1S/C9H11N5O/c10-9(15)13-8(6-12-14-11)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,10,13,15)
InChIKeyDAVMJSDSQULIBS-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.71
Rot. Bonds4

About (2-azido-1-phenylethyl)urea

(2-azido-1-phenylethyl)urea (PubChem CID 121416559) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is (2-azido-1-phenylethyl)urea.

Molecular Properties

Compound Name(2-azido-1-phenylethyl)urea
PubChem CID121416559
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name(2-azido-1-phenylethyl)urea
SMILES[N-]=[N+]=NCC(NC(N)=O)c1ccccc1
InChIInChI=1S/C9H11N5O/c10-9(15)13-8(6-12-14-11)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,10,13,15)
InChIKeyDAVMJSDSQULIBS-UHFFFAOYSA-N
XLogP1.71
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-phenylbutylurea
CID 2852079
1,2-diphenylethylurea
CID 2853470
(3-bromo-1-phenylpropyl)urea
CID 118035528
(3R)-4-azido-3-(4-chlorophenyl)butanoic acid
CID 10999111
(3R)-3-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-3-phenylpropanamide
CID 41172294
(2-azido-1-bromoethyl)benzene
CID 24972616
(4-azido-1-phenylbutyl) carbamate
CID 121415286
[3-(1,3-dioxol-2-yl)-1-phenylpropyl]urea
CID 57231840
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
(3R)-3-(carbamoylamino)-N-methyl-3-phenyl-N-[(1R)-1-phenylethyl]propanamide
CID 41327189
ethyl 4-azido-3-benzhydrylsulfanylbutanoate
CID 139815541
(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate
CID 23581812

Frequently Asked Questions

What is the IUPAC name of (2-azido-1-phenylethyl)urea?
The IUPAC name of (2-azido-1-phenylethyl)urea (CID 121416559) is (2-azido-1-phenylethyl)urea.
What is the SMILES notation for (2-azido-1-phenylethyl)urea?
The canonical SMILES for (2-azido-1-phenylethyl)urea is [N-]=[N+]=NCC(NC(N)=O)c1ccccc1.
What is the InChIKey of (2-azido-1-phenylethyl)urea?
The InChIKey is DAVMJSDSQULIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c10-9(15)13-8(6-12-14-11)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,10,13,15).
What are the key properties of (2-azido-1-phenylethyl)urea?
(2-azido-1-phenylethyl)urea has a molecular weight of 205.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-1-phenylethyl)urea is sourced from PubChem (CID 121416559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).