[[2-(4-bromophenoxy)acetyl]amino]thiourea

C9H10BrN3O2S — CID 46706012

IUPAC[[2-(4-bromophenoxy)acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C9H10BrN3O2S/c10-6-1-3-7(4-2-6)15-5-8(14)12-13-9(11)16/h1-4H,5H2,(H,12,14)(H3,11,13,16)
InChIKeyDQDQIOPLDBCCQU-UHFFFAOYSA-N
MW304.17 g/mol
LogP0.69
Rot. Bonds3

About [[2-(4-bromophenoxy)acetyl]amino]thiourea

[[2-(4-bromophenoxy)acetyl]amino]thiourea (PubChem CID 46706012) has the molecular formula C9H10BrN3O2S and a molecular weight of 304.17 g/mol. Its IUPAC name is [[2-(4-bromophenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name[[2-(4-bromophenoxy)acetyl]amino]thiourea
PubChem CID46706012
Molecular FormulaC9H10BrN3O2S
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Name[[2-(4-bromophenoxy)acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C9H10BrN3O2S/c10-6-1-3-7(4-2-6)15-5-8(14)12-13-9(11)16/h1-4H,5H2,(H,12,14)(H3,11,13,16)
InChIKeyDQDQIOPLDBCCQU-UHFFFAOYSA-N
XLogP0.69
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 11020991
2-[[2-(4-bromophenoxy)acetyl]amino]acetamide
CID 9011663
[[2-[4-(methanesulfonamido)phenoxy]acetyl]amino]thiourea
CID 89489484
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl] benzoate
CID 7868379
3-[[2-(4-bromophenoxy)acetyl]amino]propanamide
CID 122142658
[3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
CID 9417596
N'-[2-(4-bromophenoxy)acetyl]-2-(2-fluorophenyl)acetohydrazide
CID 7809057
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 4505092
N'-[2-(4-bromophenoxy)acetyl]-2-(diethylamino)acetohydrazide
CID 78807447
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 3488463
N-(2-aminoethyl)-2-(4-bromophenoxy)acetamide;hydrochloride
CID 119382433
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204

Frequently Asked Questions

What is the IUPAC name of [[2-(4-bromophenoxy)acetyl]amino]thiourea?
The IUPAC name of [[2-(4-bromophenoxy)acetyl]amino]thiourea (CID 46706012) is [[2-(4-bromophenoxy)acetyl]amino]thiourea.
What is the SMILES notation for [[2-(4-bromophenoxy)acetyl]amino]thiourea?
The canonical SMILES for [[2-(4-bromophenoxy)acetyl]amino]thiourea is NC(=S)NNC(=O)COc1ccc(Br)cc1.
What is the InChIKey of [[2-(4-bromophenoxy)acetyl]amino]thiourea?
The InChIKey is DQDQIOPLDBCCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2S/c10-6-1-3-7(4-2-6)15-5-8(14)12-13-9(11)16/h1-4H,5H2,(H,12,14)(H3,11,13,16).
What are the key properties of [[2-(4-bromophenoxy)acetyl]amino]thiourea?
[[2-(4-bromophenoxy)acetyl]amino]thiourea has a molecular weight of 304.17 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-bromophenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 46706012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).